MassBank Record: MSBNK-MSSJ-MSJ02597
ACCESSION: MSBNK-MSSJ-MSJ02597
RECORD_TITLE: Halosulfuron methyl; LC-ESI-QTOF; MS; POSITIVE
DATE: 2023.04.05
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Halosulfuron methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C13H15ClN6O7S
CH$EXACT_MASS: 434.041146
CH$SMILES: CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
CH$IUPAC: InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
CH$LINK: CAS
100784-20-1
CH$LINK: CHEMSPIDER
82861
CH$LINK: INCHIKEY
FMGZEUWROYGLAY-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:91763
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, MA, USA) coupled to ExionLC AD (AB Sciex LLC, MA, USA).
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 8 min, 0/100 at 23 min, 0/100 at 30 min, 90/10 at 30.1 min, 90/10 at 40 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 33.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
PK$SPLASH: splash10-000i-0000900000-b658c856e6eb1f851e7c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
435.0479 121.3 999
436.0506 30.5 252
437.0452 58.7 484
438.0479 12.6 104
439.0447 5.0 41
457.0301 39.4 325
458.033 8.2 67
459.0276 16.8 139
//
system version 2.2.8-SNAPSHOT