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MassBank Record: PS107811

Benzylglucosinolate, Glucotropeolin, Glucotropaeolin; LC-ESI-QQ; MS2

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

ACCESSION: PS107811
RECORD_TITLE: Benzylglucosinolate, Glucotropeolin, Glucotropaeolin; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound KVL/C2 BIOENGNEERING, 16-PM 19-10-99.
COMMENT: PRIMe compound in-house ID T0120
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Benzylglucosinolate
CH$NAME: Glucotropeolin
CH$NAME: Glucotropaeolin
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Benzyl glucosinolate
CH$FORMULA: C14H19NO9S2
CH$EXACT_MASS: 409.434
CH$SMILES: C1=CC=C(C=C1)CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
CH$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)
CH$LINK: CAS 499-26-3
CH$LINK: KEGG C02153
CH$LINK: PUBCHEM CID:9548605
CH$LINK: INCHIKEY QQGLQYQXUKHWPX-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 408.35

PK$SPLASH: splash10-0002-9000000000-32ec992d142de59686ad
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  74.0 13737.0 276
  75.0 43947.0 883
  95.0 19489.0 391
  96.0 49743.0 999
  97.0 27956.0 561
//

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