MassBank Record: MSBNK-RIKEN-PR020162
ACCESSION: MSBNK-RIKEN-PR020162
RECORD_TITLE: Gibberellin A29; 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$NAME: Gibberellin A29
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H24O6
CH$EXACT_MASS: 348.15729
CH$SMILES: OC(C4)CC(O5)(C([H])31)C([H])(C(C)4C(=O)5)C(C(O)=O)C(C2)(CC(O)(CC3)C(=C)2)1
CH$IUPAC: InChI=1S/C19H24O6/c1-9-5-17-8-18(9,24)4-3-11(17)19-7-10(20)6-16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12-,13-,16-,17+,18+,19-/m1/s1
CH$LINK: CHEBI
28040
CH$LINK: KEGG
C06096
CH$LINK: PUBCHEM
SID:8362 CID:440916
CH$LINK: INCHIKEY
BKBYHSYZKIAJDA-WWSAFQOPSA-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 3.28 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 348
MS$FOCUSED_ION: PRECURSOR_M/Z 347
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0
PK$SPLASH: splash10-052b-1479000000-41f1b077cdb65cd6edaf
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
56.798 4326 18
70.800 6219 26
71.746 2605 11
80.048 2564 11
82.737 27330 114
89.542 4004 17
92.692 5449 23
96.373 5089 21
112.706 2580 11
118.943 3564 15
128.244 2627 11
129.217 2950 12
144.655 20960 88
146.699 4504 19
160.425 10350 43
162.721 43950 184
163.260 15270 64
172.719 27830 116
175.473 4647 19
186.983 2277 10
196.745 22050 92
197.317 8045 34
205.270 2569 11
214.308 4033 17
215.262 5671 24
225.571 10650 44
238.732 5694 24
239.293 6466 27
240.321 9897 41
240.972 32750 137
241.725 3781 16
256.772 12650 53
257.436 38260 160
258.763 36240 151
259.378 77530 324
266.606 5792 24
285.064 20220 84
302.555 4959 21
303.089 63020 263
303.625 4147 17
321.909 2352 10
347.080 239200 999
347.717 21530 90
361.147 2407 10
369.761 2742 11
397.616 2324 10
//