MassBank Record: BS003197



 Pygenic acid A a; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003197
RECORD_TITLE: Pygenic acid A a; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.09.05)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Pygenic acid A a CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C30H48O4 CH$EXACT_MASS: 472.3553 CH$SMILES: C([C@]1([H])C(C([C@@]2(C(C([C@@]3(C(=C(C([C@@]4([H])[C@]3(C(C([C@]5([H])[C@@]4(C([C@]([H])([C@]([H])(C5(C([H])([H])[H])C([H])([H])[H])O[H])O[H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C([H])([H])[H])([H])[H])[H])[C@]2([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H])([H])[H])([H])[H])C(=O)O[H])([H])[H])([H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1 CH$LINK: INCHIKEY HFGSQOYIOKBQOW-RFMFWNHYSA-N CH$LINK: CAS 52213-27-1
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8802-3005.51 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 1371 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0110933000-cfc4fbb81be13a6a2395 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 112.9826 51 51 129.9731 12 12 130.9657 17 17 136.9846 12 12 146.9702 15 15 151.9951 20 20 157.0096 28 28 161.0187 15 15 164.9281 16 16 224.9394 22 22 242.9409 16 16 242.9872 13 13 248.9748 36 36 254.9818 20 20 269.2158 16 16 271.2278 25 25 295.2239 15 15 297.1523 12 12 330.9228 19 19 342.9817 20 20 346.8827 15 15 352.9122 17 17 354.9838 15 15 384.9358 16 16 388.8915 13 13 428.9750 17 17 454.9407 14 14 468.9778 17 17 471.3485 999 999 472.3504 319 319 473.3532 56 56 529.3065 17 17 539.3362 378 378 540.3398 115 115 541.3427 25 25 567.3353 23 23 601.3098 35 35 607.3216 175 175 608.3284 49 49 611.2723 22 22 669.2977 36 36 675.3093 128 128 676.3182 50 50 737.2764 27 27 743.2977 75 75 744.3011 27 27 805.2633 32 32 811.2883 43 43 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)