MassBank Record: MSBNK-Washington_State_Univ-BML00513
ACCESSION: MSBNK-Washington_State_Univ-BML00513
RECORD_TITLE: Gibberellic Acid; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.643
CH$NAME: Gibberellic Acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H22O6
CH$EXACT_MASS: 346.141638
CH$SMILES: CC12C(C=CC3(C1C(C45C3CCC(C4)(C(=C)C5)O)C(=O)O)OC2=O)O
CH$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)
CH$LINK: CAS
77-06-5
CH$LINK: CHEMSPIDER
455898
CH$LINK: PUBCHEM
CID:522636
CH$LINK: INCHIKEY
IXORZMNAPKEEDV-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.730
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 221
MS$FOCUSED_ION: PRECURSOR_M/Z 345.1343
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00fr-0090000000-99af7190266f451865b2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
199.1215 40 36
201.1262 64 57
205.1018 272 244
206.1088 61 55
209.0972 202 181
211.0674 44 39
213.1298 70 63
219.1128 227 203
221.1314 1115 999
225.0946 33 30
227.1075 717 642
239.1079 53 47
239.139 52 47
243.0659 32 29
253.1275 34 30
255.1373 43 39
262.0807 42 38
271.1022 31 28
//