ACCESSION: MSBNK-RIKEN-PR100432
RECORD_TITLE: Benzylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Benzylglucosinolate
CH$NAME: Glucotropaeolin
CH$NAME: Glucotropeolin
CH$COMPOUND_CLASS: Glucosinolate
CH$FORMULA: C₁₄H₁₉NO₉S₂
CH$EXACT_MASS: 409.05012
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1SC(Cc(c2)cccc2)=NOS(O)(=O)=O
CH$IUPAC: InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
CH$LINK: CAS 499-26-3
CH$LINK: CHEMSPIDER 7827528
CH$LINK: KEGG C02153
CH$LINK: KNAPSACK C00007346
CH$LINK: PUBCHEM CID:9548605
CH$LINK: INCHIKEY QQGLQYQXUKHWPX-BXLHIMNRSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: DERIVATIVE_FORM C14H19NO9S2.K.H2O
MS$FOCUSED_ION: DERIVATIVE_MASS 465.54
MS$FOCUSED_ION: PRECURSOR_M/Z 448.0138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K]+

PK$SPLASH: splash10-014j-5209100000-aceb1e729b80600d1a9c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  91.0551 3.701 165
  98.9797 9.142 408
  99.5160 2.118 95
  105.0714 2.85 127
  159.0030 5.102 228
  314.9533 4.171 186
  368.0660 22.39 999
  448.0138 5.503 246
//