ACCESSION: MSBNK-RIKEN-PR020034
RECORD_TITLE: Benzyl glucosinolate; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2006.12.27, modified 2012.05.21)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Benzyl glucosinolate
CH$NAME: Glucotropeolin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₉NO₉S₂
CH$EXACT_MASS: 409.05012
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1SC(Cc(c2)cccc2)=NOS(O)(=O)=O
CH$IUPAC: InChI=1S/C14H19NO9S2/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22)/t9-,11-,12+,13-,14+/m1/s1
CH$LINK: CAS 499-26-3
CH$LINK: CHEBI 17127
CH$LINK: KEGG C02153
CH$LINK: PUBCHEM CID:656498
CH$LINK: INCHIKEY QQGLQYQXUKHWPX-LPUQOGTASA-N
CH$LINK: COMPTOX DTXSID10964467

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 500.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 120 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 150-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 2.8 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 30 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 2/98 at 8 min, 30/70 at 20 min, 100/0 at 40 min, 100/0 at 45 min, 0/100, 50 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.32 ml/min
AC$CHROMATOGRAPHY: SAMPLING_CONE 40.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3OH(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 408
MS$FOCUSED_ION: ION_TYPE [M]-
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0a4i-0000900020-5082b9e17a017e6ea9fb
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  408.0533 11010 999
  409.0698 2863 260
  410.0584 2116 192
  411.0385 607.8 55
  411.9936 268.2 24
  412.9249 126.4 11
  488.0080 779.8 71
  489.0167 206.0 19
  489.9911 173.0 16
  737.1405 230.3 21
  817.1014 2747 249
  818.1151 1058 96
  819.1111 893.3 81
  820.1139 294.7 27
  821.0925 172.2 16
  897.0736 142.8 13
//