ACCESSION: MSBNK-BS-BS003155
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 0.029
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8816-3005.53
AC$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 1064.4 sec

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

PK$SPLASH: splash10-0udi-1000090000-bcda9da203357275b5dd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  503.342 999 999
  504.346 309 309
  505.348 50 50
  549.348 60 60
  550.351 19 19
  571.330 89 89
  572.333 26 26
  639.317 24 24
  707.304 12 12
  1007.690 88 88
  1008.695 52 52
  1009.696 17 17
  1029.671 18 18
  1030.674 12 12
//