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MassBank Record: PS050911

4MSOB, 4-(Methylsulfinyl)butylglucosinolate, 4-methylsulfinylbutyl glucosinolate, glucoraphanin; LC-ESI-QQ; MS2

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

ACCESSION: PS050911
RECORD_TITLE: 4MSOB, 4-(Methylsulfinyl)butylglucosinolate, 4-methylsulfinylbutyl glucosinolate, glucoraphanin; 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 Dr. Jonathan Gershenzon, -.
COMMENT: PRIMe compound in-house ID T0017
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$NAME: 4MSOB
CH$NAME: 4-(Methylsulfinyl)butylglucosinolate
CH$NAME: 4-methylsulfinylbutyl glucosinolate
CH$NAME: glucoraphanin
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C12H23NO10S3
CH$EXACT_MASS: 437.508
CH$SMILES: CS(=O)CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$IUPAC: InChI=1S/C12H23NO10S3/c1-25(18)5-3-2-4-8(13-23-26(19,20)21)24-12-11(17)10(16)9(15)7(6-14)22-12/h7,9-12,14-17H,2-6H2,1H3,(H,19,20,21)
CH$LINK: CAS 21414-41-5
CH$LINK: KEGG C08419
CH$LINK: PUBCHEM CID:9548634
CH$LINK: INCHIKEY GMMLNKINDDUDCF-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 436.31

PK$SPLASH: splash10-0002-9100000000-43655789cc22d7bd0966
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  74.0 2404.0 46
  75.0 9907.0 190
  95.0 6904.0 133
  96.0 52013.0 999
  97.0 20832.0 400
  177.0 7150.0 137
  178.0 11360.0 218
//

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