MassBank Record: MSBNK-RIKEN_ReSpect-PT210720
ACCESSION: MSBNK-RIKEN_ReSpect-PT210720
RECORD_TITLE: Epiprogoitrin, (S)--2-Hydroxy-3-butenyl-glucosinolate, (2S)-2-Hydroxybut-3-enylglucosinolate, [[(3S)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] hydrogen sulfate; LC-ESI-QTOF; MS2
DATE: 2008.07.29
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: Epiprogoitrin
CH$NAME: (S)--2-Hydroxy-3-butenyl-glucosinolate
CH$NAME: (2S)-2-Hydroxybut-3-enylglucosinolate
CH$NAME: [[(3S)-3-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-4-enylidene]amino] hydrogen sulfate
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
19237-18-4
CH$LINK: INCHIKEY
MYHSVHWQEVDFQT-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 425.99312
PK$SPLASH: splash10-002b-9210300000-1234a7fc4824390c29c0
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
63.9582 2.156 189
71.9806 1.606 141
74.987 2.169 190
95.9418 5.622 493
96.951 10.25 899
97.9443 1.58 139
98.9487 3.078 270
134.9032 3.664 321
190.8317 5.038 442
207.8909 2.269 199
263.9186 3.242 284
425.9931 11.39 999
//