ACCESSION: MSBNK-Waters-WA000212
RECORD_TITLE: Gibberellin A3; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Gibberellic acid
CH$NAME: Gibberellin A3
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₂O₆
CH$EXACT_MASS: 346.14164
CH$SMILES: OC(=O)[C@H]([C@@]321)[C@]([H])([C@@](C)54)[C@](C=C[C@H](O)5)(OC(=O)4)[C@]([H])(CC[C@@](O)(C(=C)C3)C2)1
CH$IUPAC: InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
CH$LINK: CAS 77-06-5
CH$LINK: INCHIKEY IXORZMNAPKEEDV-OBDJNFEBSA-N
CH$LINK: COMPTOX DTXSID0020656

AC$INSTRUMENT: QuattroPremier XE, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 345.1
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0002-0009000000-4c7b62eb0b49c7a74045
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  141 8 8
  239 74 74
  344 20 20
  345 999 999
  346 106 106
  384 8 8
//