MassBank Record: MSBNK-RIKEN-PR020151
ACCESSION: MSBNK-RIKEN-PR020151
RECORD_TITLE: Gibberellin A9; LC-ESI-QQ; MS2; CE:20.0 eV; [M-H]-
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Kojima M, Sakakibara H, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: Gibberellin A9
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H24O4
CH$EXACT_MASS: 316.16746
CH$SMILES: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C3)(O2)[C@]([H])([C@@](C)(CC3)C(=O)2)1
CH$IUPAC: InChI=1S/C19H24O4/c1-10-8-18-9-11(10)4-5-12(18)19-7-3-6-17(2,16(22)23-19)14(19)13(18)15(20)21/h11-14H,1,3-9H2,2H3,(H,20,21)/t11-,12-,13-,14-,17-,18+,19-/m1/s1
CH$LINK: CAS
427-77-0
CH$LINK: CHEBI
29605
CH$LINK: KEGG
C11863
CH$LINK: NIKKAJI
J4.735J
CH$LINK: PUBCHEM
SID:14025 CID:443456
CH$LINK: INCHIKEY
MHVYWTXXZIFXDT-YGNOGLJPSA-N
AC$INSTRUMENT: UPLC Waters, Quattro Ultima Pt Micromass
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0 eV
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 565 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.2 sec/scan (m/z=50-500)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 140 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.1 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 50 mm (Waters, Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0.1/99.9 at 0 min, 9.0/91.0 at 2 min, 12.5/87.5 at 7 min, 30/70 at 10 min, 50/50 at 12 min, 50/50 at 13 min, 99.9/0.1 at 15 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.25 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.43 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 316
MS$FOCUSED_ION: PRECURSOR_M/Z 315
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0
PK$SPLASH: splash10-03k9-0159000000-fe0b70040556ed544f91
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
53.104 1949 13
62.656 1567 10
72.229 2038 13
73.684 2156 14
82.874 1494 10
91.644 2025 13
111.648 1982 13
119.809 1701 11
121.017 1998 13
128.111 1924 13
129.076 1826 12
130.648 2281 15
139.888 1867 12
148.713 2014 13
156.987 2185 14
167.029 2188 14
168.096 1813 12
169.039 2005 13
176.991 1690 11
178.503 1891 12
179.637 1649 11
188.057 1620 11
205.037 1510 10
224.661 2343 15
234.148 1523 10
252.513 2896 19
253.325 8533 56
263.662 1507 10
265.381 1485 10
271.084 84020 550
271.680 4699 31
284.761 2253 15
294.354 1750 11
302.463 2084 14
303.526 3099 20
314.943 152600 999
315.572 5505 36
323.187 1663 11
342.433 1876 12
351.345 1979 13
360.165 1693 11
397.876 1602 10
398.826 2305 15
//