ACCESSION: MSBNK-BS-BS003161
RECORD_TITLE: Pygenic acid C; 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$NAME: Pygenic acid C
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₀H₄₈O₆
CH$EXACT_MASS: 504.3451
CH$SMILES: [C@@H]1([C@H]([C@]([C@]2([C@]([C@@H]1O)([C@@]3([C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CC[C@H]([C@@H]5C)C)C(=O)O)[H])C)C)[H])C)[H])(C)CO)O)O
CH$IUPAC: InChI=1S/C30H48O6/c1-16-9-12-30(25(35)36)14-13-27(4)18(21(30)17(16)2)7-8-20-28(27,5)11-10-19-26(3,15-31)23(33)22(32)24(34)29(19,20)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19+,20+,21+,22+,23-,24-,26-,27-,28-,29+,30+/m1/s1
CH$LINK: INCHIKEY NFPZOORPDJBGME-LCRJMXSQSA-N
CH$LINK: CAS 254098-65-2
CH$LINK: PUBCHEM CID:69049736

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 0.024
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8803-3005.49
AC$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 1049.4 sec

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

PK$SPLASH: splash10-0udi-0000090000-8bf3694114172ebfb2de
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  112.986 24 24
  146.961 11 11
  174.956 24 24
  242.943 10 10
  248.964 12 12
  503.339 999 999
  504.342 290 290
  505.344 46 46
  549.344 46 46
  550.349 15 15
  571.326 130 130
  572.330 37 37
  639.314 38 38
  640.317 13 13
  707.300 27 27
  708.305 13 13
  775.288 15 15
  843.275 10 10
  1007.687 16 16
  1008.686 14 14
//