ACCESSION: MSBNK-RIKEN_ReSpect-PS107909
RECORD_TITLE: Gluconasturtiin, Gluconasturcin, 2-Phenethylglucosinolate; 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, 17-DM 19-10-99.
COMMENT: PRIMe compound in-house ID T0121
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$NAME: Gluconasturtiin
CH$NAME: Gluconasturcin
CH$NAME: 2-Phenethylglucosinolate
CH$COMPOUND_CLASS: CLASS1 Glucosinolate CLASS2 Aliphatic glucosinolate
CH$FORMULA: C₁₅H₂₁NO₉S₂
CH$EXACT_MASS: 423.461
CH$SMILES: C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
CH$IUPAC: InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)
CH$LINK: CAS 499-30-9
CH$LINK: KEGG C08417
CH$LINK: PUBCHEM CID:9548618
CH$LINK: INCHIKEY CKIJIGYDFNXSET-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 422.37

PK$SPLASH: splash10-00dj-7000900000-948c6a375c6c07db077d
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  75.0 13846.0 185
  80.0 2616.0 35
  96.0 28259.0 378
  97.0 49454.0 662
  420.0 3003.0 40
  421.0 23475.0 314
  422.0 74627.0 999
  423.0 14106.0 189
//