ACCESSION: MSBNK-BS-BS003194
RECORD_TITLE: Pygenic acid A 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$NAME: Pygenic acid A b
CH$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$LINK: CAS 52213-27-1
CH$LINK: INCHIKEY HFGSQOYIOKBQOW-RFMFWNHYSA-N
CH$LINK: PUBCHEM CID:15917998

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 0.029
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.88-3005.5
AC$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 1355.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-00di-0000921001-b78f7eb9747e2e9a9350
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  112.985 15 15
  174.956 13 13
  248.969 12 12
  265.148 27 27
  469.332 18 18
  471.348 999 999
  472.351 290 290
  473.353 47 47
  529.306 12 12
  539.335 267 267
  540.338 84 84
  541.341 16 16
  567.334 14 14
  601.305 18 18
  607.322 96 96
  608.325 33 33
  669.292 18 18
  675.309 59 59
  676.312 23 23
  737.278 14 14
  743.295 34 34
  744.299 11 11
  805.267 13 13
  811.285 18 18
  879.272 10 10
  943.703 100 100
  944.704 61 61
  945.709 20 20
  965.683 27 27
  966.689 20 20
  1033.669 11 11
//