MassBank MassBank Search Contents Download

MassBank Record: PR020162

Gibberellin A29; LC-ESI-QQ; MS2; CE:20.0 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze