MassBank Record: MSBNK-RIKEN-PR100426
ACCESSION: MSBNK-RIKEN-PR100426
RECORD_TITLE: But-3-enylglucosinolate; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+K]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: But-3-enylglucosinolate
CH$NAME: Gluconapin
CH$NAME: Butenyl glucosinolate
CH$NAME: 3-butenylglucosinolate
CH$COMPOUND_CLASS: Alkenylglucosinolate
CH$FORMULA: C11H19NO9S2
CH$EXACT_MASS: 373.05012
CH$SMILES: C=CCCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C11H19NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h2,6,8-11,13-16H,1,3-5H2,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
CH$LINK: CAS
19041-09-9
CH$LINK: CHEMSPIDER
7827543
CH$LINK: KEGG
C08415
CH$LINK: KNAPSACK
C00007586
CH$LINK: PUBCHEM
CID:9548620
CH$LINK: INCHIKEY
PLYQBXHVYUJNQB-BZVDQRPCSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)
MS$FOCUSED_ION: DERIVATIVE_FORM C11H19NO9S2.K.H2O
MS$FOCUSED_ION: DERIVATIVE_MASS 429.51
MS$FOCUSED_ION: PRECURSOR_M/Z 412.0138
MS$FOCUSED_ION: PRECURSOR_TYPE [M+K]+
PK$SPLASH: splash10-03di-3203900000-816bc4594fbb82281f8e
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
98.9568 15.56 833
99.4915 3.487 187
105.0457 1.933 104
121.0397 3.976 213
122.9314 1.733 93
158.9632 7.325 392
314.8909 6.97 373
331.9902 12.97 695
411.0060 7.889 423
411.0872 18.65 999
411.9225 7.041 377
412.0154 8.75 469
412.0853 6.037 323
//