4-Methylsulfinyl-n-butyl glucosinolate; MS2; Q-TOF; M+H; 15->55V

2011.4.27 Copyright(C) 2013 Center for Sustainable Resource Science, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PM018121
RECORD_TITLE 4-Methylsulfinyl-n-butyl glucosinolate; MS2; Q-TOF; M+H; 15->55V
DATE 2011.4.27
PUBLICATION Matsuda F, Hirai MY, Sasaki E, Akiyama K, Yonekura-Sakakibara K, Provart NJ, Sakurai T, Shimada Y, Saito K; Plant Physiol;2010 152:566-578.
PUBLICATION PUBMED 20023150 LinkIcon
AUTHORS F. Matsuda and M. Suzuki.
COMMENTS Obtained from extract mixture
COMMENTS N/D
COPYRIGHT Copyright(C) 2013 Center for Sustainable Resource Science, RIKEN
STRUCTURE_FILE_NAME N/A
CH$ NAME 4-Methylsulfinyl-n-butyl glucosinolate
CH$ NAME glucoraphanin
CH$ COMPOUND_CLASS Glucosinolate
CH$ COMPOUND_CLASS Aliphatic glucosinolate
CH$ LINK CAS 21414-41-5
CH$ FORMULA C12H23N1O10S3
CH$ EXACT_MASS 437.048409
CH$ SMILES N/A
CH$ INCHI N/A
AC$ ANALYTICAL_CONDITION SOLVENT H2O/CH3CN/HCOOH
AC$ ANALYTICAL_CONDITION MS_TYPE Q-TOF
AC$ ANALYTICAL_CONDITION MODEL QTOF Premier
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 15->55V
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION MODE positive
SP$ SAMPLE Arabidopsis thaliana
MS$ FOCUSED_ION ION_TYPE M+H
MS$ FOCUSED_ION PRECURSOR_M/Z 493.9839
PK$ NUM_PEAK 13
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
493.9839
0
38
414.0248
0
48
331.9289
0
8
252.9718
0
4
251.97
0
100
220.9659
0
12
219.996
0
5
202.9952
0
13
188.9776
0
9
138.994
0
20
131.0529
0
4
103.0554
0
8
98.9646
0
4

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