MassBank Record: BS003149



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

ACCESSION: BS003149
RECORD_TITLE: Pygenic acid B b; 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$NAME: Pygenic acid B b CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C30H48O5 CH$EXACT_MASS: 488.3502 CH$SMILES: O(C(=O)[C@]12C(C([C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])C3=C(C([C@]4([H])[C@@]5(C([H])([H])[H])C([C@@]([H])(O[H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C(O[H])([H])[H])[C@]5([H])C(C([C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C(C2([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])([H])[H])[H] CH$IUPAC: InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20?,21?,22-,23+,24?,26+,27?,28-,29-,30+/m1/s1 CH$LINK: INCHIKEY JXSVIVRDWWRQRT-VULHWTOISA-N CH$LINK: CAS 89786-83-4
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 0.028 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-3005.5 AC$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$CHROMATOGRAPHY: RETENTION_TIME 1143 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0000900001-92f262d9e05eb1686a8f PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 487.340 999 999 488.344 294 294 489.346 47 47 555.327 92 92 623.315 22 22 975.690 126 126 976.693 79 79 977.697 23 23 997.671 35 35 998.674 22 22 1065.654 10 10 //

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