4-methylthiobutyl glucosinolate; MS2; QqQ; negative; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS050807
RECORD_TITLE 4-methylthiobutyl glucosinolate; MS2; QqQ; negative; CE 10 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound Dr. Jonathan Gershenzon, -.
COMMENTS PRIMe compound in-house ID T0016
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME 4-methylthiobutyl glucosinolate
CH$ NAME 4MTB
CH$ NAME Glucoerucin
CH$ NAME 4-(Methylthio)butylglucosinolate
CH$ COMPOUND_CLASS CLASS1 Glucosinolate
CH$ COMPOUND_CLASS CLASS2 Aliphatic glucosinolate
CH$ FORMULA C12H23NO9S3
CH$ EXACT_MASS 421.053
CH$ LINK CAS 21973-56-8
CH$ LINK KEGG C08409 LinkIcon
CH$ LINK PUBCHEM CID 9548895 LinkIcon
CH$ SMILES CSCCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
CH$ INCHI InChI=1/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1/f/h18H
CH$ IUPAC [[5-methylsulfanyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylidene]amino] hydrogen sulfate
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 10
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 420.32
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
419
156045
143
420
1089861
999
421
62721
57

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