(2R)-2-Hydroxybut-3-enylglucosinolate; MS2; QqQ; negative; CE 50 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS107111
RECORD_TITLE (2R)-2-Hydroxybut-3-enylglucosinolate; MS2; QqQ; negative; CE 50 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 KVL/C2 BIOENGNEERING, 4-JS 00.
COMMENTS PRIMe compound in-house ID T0113
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 (2R)-2-Hydroxybut-3-enylglucosinolate
CH$ NAME Progoitrin
CH$ NAME Glucorapiferin
CH$ NAME (R)-2-Hydroxy-3-butenyl-glucosinolate
CH$ COMPOUND_CLASS CLASS1 Glucosinolate
CH$ COMPOUND_CLASS CLASS2 Aliphatic glucosinolate
CH$ FORMULA C11H19NO10S2
CH$ EXACT_MASS 389.045
CH$ LINK CAS 585-95-5
CH$ LINK KEGG C08425 LinkIcon
CH$ LINK PUBCHEM CID 9576240 LinkIcon
CH$ SMILES C=CC(CC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O)O
CH$ INCHI InChI=1/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)/b12-7+/t5-,6+,8+,9-,10+,11u/m0/s1/f/h18H
CH$ IUPAC [[(3R)-3-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]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 50
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 388.32
PK$ NUM_PEAK 5
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
74
11791
218
75
53932
999
95
4089
75
96
27653
512
97
28563
529

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