ACCESSION: MSBNK-RIKEN_ReSpect-PS107111
RECORD_TITLE: (2R)-2-Hydroxybut-3-enylglucosinolate, Progoitrin, (R)-2-Hydroxy-3-butenyl-glucosinolate, Glucorapiferin; 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, 4-JS 00.
COMMENT: PRIMe compound in-house ID T0113
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$NAME: (2R)-2-Hydroxybut-3-enylglucosinolate
CH$NAME: Progoitrin
CH$NAME: (R)-2-Hydroxy-3-butenyl-glucosinolate
CH$NAME: Glucorapiferin
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C₁₁H₁₉NO₁₀S₂
CH$EXACT_MASS: 389.4
CH$SMILES: C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
CH$IUPAC: InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)
CH$LINK: CAS 585-95-5
CH$LINK: KEGG C08425
CH$LINK: PUBCHEM CID:9576240
CH$LINK: INCHIKEY MYHSVHWQEVDFQT-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 388.32

PK$SPLASH: splash10-002b-9000000000-429ac4c67b9e20306837
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  74.0 11791.0 218
  75.0 53932.0 999
  95.0 4089.0 76
  96.0 27653.0 512
  97.0 28563.0 529
//