ACCESSION: MSBNK-RIKEN-PR020147
RECORD_TITLE: Gibberellin A7; 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$NAME: Gibberellin A7
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₂O₅
CH$EXACT_MASS: 330.14672
CH$SMILES: C=C([C@H]45)C[C@@](C5)([C@@H](C(O)=O)1)[C@@]([H])(CC4)[C@@](C=3)(O2)[C@]([H])([C@@](C)([C@@H](O)C3)C(=O)2)1
CH$IUPAC: InChI=1S/C19H22O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h5-6,10-14,20H,1,3-4,7-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
CH$LINK: CAS 510-75-8
CH$LINK: CHEBI 32903
CH$LINK: KEGG C11867
CH$LINK: NIKKAJI J4.737F
CH$LINK: PUBCHEM SID:14029 CID:443460
CH$LINK: INCHIKEY SEEGHKWOBVVBTQ-NFMPGMCNSA-N
CH$LINK: COMPTOX DTXSID60896860

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 9.43 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 53 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.05% HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B HCOOH(0.05% CH3CN)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 330
MS$FOCUSED_ION: PRECURSOR_M/Z 329
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.0

PK$SPLASH: splash10-00di-0090000000-5267c0c6e6b8eda05e6a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  72.944 6717 10
  171.366 8863 13
  184.767 36580 54
  185.380 10970 16
  196.265 7173 11
  197.222 8272 12
  210.439 11890 17
  211.079 133500 196
  211.605 9996 15
  222.432 14440 21
  223.053 682000 999
  223.589 17900 26
  239.500 14350 21
  240.729 24390 36
  241.432 11520 17
  248.824 10830 16
  254.441 7076 10
  255.372 36250 53
  257.464 7290 11
  266.559 22960 34
  267.368 22050 32
  284.958 19410 28
  311.321 8812 13
  328.670 25870 38
  329.303 43900 64
//