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dummy_spectra.mgf
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dummy_spectra.mgf
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BEGIN IONS
PEPMASS=667.115
CHARGE=1+
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=20120412_PAVL_FT_Hectochlorin_MCl37H_667_qb.1.1..mgf
SEQ=*..*
IONMODE=positive
ORGANISM=GNPS-LIBRARY
NAME=Hectochlorin M+H
PI=Gerwick
DATACOLLECTOR=PAVL
SMILES=C[C@H]1[C@@H](OC(C2=CSC([C@H](C(C)(OC(C3=CSC([C@H](C(C)(O)C)OC1=O)=N3)=O)C)OC(C)=O)=N2)=O)CCCC([37Cl])(Cl)C
INCHI=InChI=1S/C27H34Cl2N2O9S2/c1-13-17(9-8-10-27(7,28)29)38-23(34)15-11-42-21(30-15)19(37-14(2)32)26(5,6)40-24(35)16-12-41-20(31-16)18(25(3,4)36)39-22(13)33/h11-13,17-19,36H,8-10H2,1-7H3/t13-,17-,18+,19+/m0/s1/i28+2/t13-,17-,18+,19+,27?
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00000001552
SCANS=1
COMPOUND_NAME=Hectochlorin
ADDUCT=[M+H]+
PRECURSOR_MZ=667.115
PARENT_MASS=666.107724
INCHIKEY=USXIYWCPCGVOKF-LERJCCFDSA-N
200.205383 0.00909036521644146
201.312088 0.0026245507648769593
202.184189 0.00303714066765311
209.032486 0.0013445730195015418
218.05217 0.007395614300507857
219.180054 0.0020055605010596243
220.168564 0.00777332327630502
242.027893 0.009095219357671514
243.193573 0.0016782967491202137
244.113144 0.001057116830311362
275.189453 0.0016169087935518503
319.200684 0.0010177495710839357
363.149353 0.002668977157389954
364.372101 0.0011972417603344804
370.071411 0.02369166587075674
371.081238 0.014353620445969223
372.117126 0.023564530721917082
380.917419 0.0025019160553376102
382.427826 0.0010287453563017999
388.262695 0.0010542175960147491
389.123352 0.001628747289136929
390.22522 0.0032998613573107603
406.049622 0.04658535724349656
407.048828 0.05377146646334146
408.105499 0.1713769941165522
423.149506 0.0010387673387082285
424.263 0.0044941198090448576
425.219299 0.007600164180603954
425.968079 0.01711109696815953
430.053955 0.0024304715907874134
440.986481 0.001035123926092915
465.396118 0.0016157074704048994
466.358398 0.01015424063538649
467.167389 0.01584472538750484
468.067596 0.019833853414117256
504.178986 0.0012307977075609528
507.081726 0.0019468427164037309
508.185944 0.001363133820231098
509.079987 0.004343604667952062
511.124298 0.001764595580551206
512.039185 0.0018275123144220287
525.199768 0.007251833254738845
526.47644 0.002718860388449844
527.241821 0.003175115944668139
544.256226 0.0031354533020105193
545.137817 0.008782844219783821
547.123718 0.001942295538367453
548.071167 0.007392537652413062
549.103882 0.018461061278836045
553.132324 0.0010281399224307615
561.092285 0.002220894367426956
562.148865 0.014896922661442685
563.066345 0.04302652977188435
565.9552 0.0010207358278040517
567.140869 0.003062590379086057
569.247192 0.03350336338205904
570.125854 0.020218937360935545
571.176636 0.0406763350939361
587.070068 0.0032832014257677335
588.076172 0.0033597029884350404
588.984314 0.02136179053891002
589.602722 0.0019553039177711454
605.033691 0.039278607519343804
606.080688 0.4582267301267453
607.065552 1.0
607.994751 0.005485147182491802
609.033203 0.007660995897037148
623.19751 0.006265165961807534
624.035645 0.014528966880939052
624.927429 0.04795760478954476
629.005005 0.02703820917363681
630.078735 0.03840105789896165
631.136719 0.03844558619247433
648.021484 0.0049611655260285254
648.940125 0.008695544915636087
END IONS
BEGIN IONS
PEPMASS=553.13
CHARGE=1+
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=f.avosu677/CentellaCompounds/Data11152016CAWCPPstandars_pos16-11152016_Pos_CPPMeOH.mzXML;
SEQ=*..*
IONMODE=positive
ORGANISM=GNPS-LIBRARY
NAME=1-Caffeoyl-5-feruloylquinic acid M+Na
PI=Claudia Maier
DATACOLLECTOR=Armando Alcazar
SMILES=COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O
INCHI="InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)4-8-22(31)37-21-13-26(25(34)35,12-19(30)24(21)33)38-23(32)9-5-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,33H,12-13H2,1H3,(H,34,35)/b8-4+,9-5+/t19-,21-,24+,26-/m1/s1"
INCHIAUX=
PUBMED=
SUBMITUSER=avosu677
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00005466100
SCANS=4883
COMPOUND_NAME=1-Caffeoyl-5-feruloylquinic acid
ADDUCT=[M+Na]+
PRECURSOR_MZ=553.13
PARENT_MASS=530.140782
INCHIKEY=DJXURFUTIYZESV-BQYLRUKMSA-N
85.02803 0.016001187667382184
129.055313 0.0459978388567799
145.029266 0.06269267596433978
161.054718 0.007340711744514789
161.131821 0.0073424723800101935
163.036118 0.10635397136066775
173.132004 0.03044391811724879
175.03656 0.02295816276392192
177.053406 0.20319187164872246
179.032654 0.015479163337496023
185.023346 0.03540583933842426
187.073196 0.01582293765422655
187.1418 0.00791291828052112
189.054108 0.047718872337040856
197.026535 0.024357630501701356
197.041962 0.06901610889761468
199.034805 0.2040109766042006
201.157654 0.03281555145257424
203.059113 0.024727675137823778
203.108887 0.024730737824685548
209.137589 0.01673005800647026
213.166183 0.008445211619296756
215.051834 0.16116639497467788
233.091202 0.01766217938274871
241.067337 0.03592366271012837
241.114502 0.026945379796837077
245.038284 0.01810916788452144
267.121063 0.028361340185257176
269.120819 0.018978201187048294
275.094604 0.02878151789348594
283.089111 0.09732244355439452
287.155029 0.029405659082105542
295.078949 0.06955415910501019
299.055084 0.0700211942844236
311.078369 0.02040404570124957
331.07373 0.052624092906262014
331.089142 0.021050166172053658
337.089996 0.021239995434467435
341.060455 0.016023551832674968
345.100555 0.01611817575430006
345.119446 0.03223720316483975
347.097809 0.06465906833163933
351.11264 0.04335466639404932
359.070221 0.16441148367377445
359.093262 0.05480568406511377
361.013428 0.03297117525236335
363.083221 0.060620588144299846
373.086731 0.11172702963152815
375.185455 0.033612103895706576
377.081177 0.41447227473237974
391.068176 0.05719339241196237
391.096985 0.487309142813072
391.143158 0.05719932124963061
407.089661 0.04668275882050131
429.316925 0.011985063456333185
431.135132 0.04804167461887032
444.147186 0.024380625220171565
473.299133 0.09437997124644755
475.140961 0.01891270554661926
478.258698 0.012649781151370122
493.155975 0.16698865277793315
493.253235 0.012846546498735562
507.13739 0.02605218893751282
507.256683 0.039082881531063034
509.147461 0.05220756749306093
521.256165 0.03961852417178109
521.296509 0.0660331255952688
535.137329 0.09366674190176051
535.169983 0.013381288349200153
535.196167 0.026763190873573123
535.219971 0.05352769198751491
535.289307 0.013382762369614911
553.051331 0.04080895124774109
553.091614 0.034008541686255445
553.125488 0.6937940907143936
553.142334 0.2122249389874289
553.178955 0.3265081001761962
553.198303 0.32787572907301693
553.252563 1.0
553.302185 0.17687960818703038
553.333374 0.23131251248925214
655.182861 0.04441748424710288
655.216431 0.19988365393086277
END IONS
BEGIN IONS
PEPMASS=212.082
CHARGE=1+
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=Mirapex.mgf
SEQ=*..*
IONMODE=positive
ORGANISM=GNPS-SELLECKCHEM-FDA-PART1
NAME=Mirapex M+H
PI=Sirenas
DATACOLLECTOR=Ed Esquenazi
SMILES=CCCN[C@H]1CCC2=C(C1)SC(=N2)N.O.Cl.Cl
INCHI=InChI=1S/C10H17N3S.2ClH.H2O/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;;;/h7,12H,2-6H2,1H3,(H2,11,13);2*1H;1H2/t7-;;;/m0.../s1
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000004358
SCANS=9
COMPOUND_NAME=Mirapex
ADDUCT=[M+H]+
PRECURSOR_MZ=212.082
PARENT_MASS=211.074724
INCHIKEY=APVQOOKHDZVJEX-QTPLPEIMSA-N
100.014992 0.0011342343185684908
101.037804 0.003944419217290448
102.034523 0.012761687591187757
103.053871 0.035656755654822424
103.592148 0.0014595890682750335
103.667282 0.0011910122547782811
104.012688 0.002009545773506212
104.049942 1.0
104.304283 0.0016985394565326786
104.316963 0.0014139885475526884
104.359894 0.0011222830302226202
104.467148 0.001678789401548508
104.500916 0.0017574871135694824
104.622803 0.0011635949135511336
104.677437 0.00158654722225602
106.063126 0.0025167600195462802
107.061729 0.0029560705642738454
113.038857 0.06769507783023682
115.053719 0.15539471213969305
115.099403 0.0023863151335036525
115.144135 0.0019337598703185331
115.453423 0.0021123473294944765
115.579025 0.001953993687809278
116.049835 0.7309224819347212
116.229729 0.0016291403588605
116.273766 0.00142170362143795
116.301788 0.0012880212054036074
116.352211 0.0018872414148384672
116.393051 0.0014964404037767708
116.533257 0.0012309482660348653
116.565697 0.0011294563268885419
116.873055 0.0010412404495956358
116.984276 0.0010691677096139334
117.057182 0.21895202202553285
117.104385 0.004035719843914248
117.199593 0.0018060885437175887
117.222397 0.0010477802932881205
117.246758 0.0013980413073264697
117.295479 0.0010204184284001298
117.323555 0.0012037445896471233
117.467316 0.0010743684692578026
117.5159 0.0010070721382102069
118.028488 0.003785671502299514
118.064575 0.1257919394290835
118.527534 0.0018280582776644327
119.025185 0.004747295790084128
120.044289 0.0032667400868939423
121.036858 0.0038165954779089154
126.035751 0.00116955269713875
127.02581 0.001178442854064695
127.043015 0.0034662776263745467
128.000626 0.002766254333529911
128.049286 0.02882800803692318
129.043289 0.01200540338101298
129.056503 0.021280095397948638
129.587143 0.001998893764567731
130.064941 0.11927048989540778
130.168716 0.0011697748967995642
130.220169 0.0012051142445431123
131.036499 0.002543830118621371
133.077545 0.002111944831731402
134.045486 0.00484092855665787
135.923874 0.00103021290851517
138.033859 0.0035664477350551885
139.041199 0.012560645679069789
139.266312 0.0021412517529880303
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
PEPMASS=431.208
CHARGE=1+
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SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=p2-E10_GE10_01_18034.mzXML
SEQ=*..*
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PI=Dorrestein
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PUBMED=N/A
SUBMITUSER=vphelan
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00000080550
SCANS=2299
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PRECURSOR_MZ=431.208
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