ACCESSION: MSBNK-BS-BS003149
RECORD_TITLE: Pygenic acid B b; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.09.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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
//