ACCESSION: MSBNK-BS-BS003197
RECORD_TITLE: Pygenic acid A a; 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$NAME: Pygenic acid A a
CH$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$LINK: CAS 52213-27-1
CH$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 0.022
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
//