ACCESSION: MSBNK-RIKEN-PR020005
RECORD_TITLE: Sinigrin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2006.12.27, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 2-propenyl glucosinolate
CH$NAME: Sinigrin
CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfonatooxy-carbonimidoyl)sulfanyl-oxane
CH$NAME: sinigrin
CH$NAME: (2R,3R,4S,5R,6S)-3,4,5-trihydroxy-2-(hydroxymethyl)-6-(C-prop-2-enyl-N-sulfooxy-carbonimidoyl)sulfanyl-oxane
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₇NO₉S₂
CH$EXACT_MASS: 359.03447
CH$SMILES: C=CCC(=NOS(O)(=O)=O)SC(O1)C(O)C(O)C(O)C(CO)1
CH$IUPAC: InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/t5-,7-,8+,9-,10+/m1/s1
CH$LINK: CAS 3952-98-5 534-69-0
CH$LINK: CHEBI 9162
CH$LINK: KEGG C08427
CH$LINK: NIKKAJI J9.587G
CH$LINK: PUBCHEM SID:10622 CID:656569
CH$LINK: INCHIKEY PHZOWSSBXJXFOR-HOQQJHGQSA-N

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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 358
MS$FOCUSED_ION: ION_TYPE [M]-
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0a4i-0009000000-03dffd18f83ea6390591
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  358.0422 5332 999
  359.0505 947.8 178
  360.0094 1194 224
  360.9752 270.6 51
  361.9128 54.65 10
  362.9124 71.63 13
  437.9997 421.0 79
  439.0278 53.28 10
  439.9753 100.6 19
  517.9689 69.68 13
  717.0774 329.6 62
  718.0876 113.2 21
  719.0649 102.1 19
  797.0460 188.2 35
  799.0339 98.03 18
//