MassBank Record: MSBNK-MSSJ-MSJ02607
ACCESSION: MSBNK-MSSJ-MSJ02607
RECORD_TITLE: Halosulfuron methyl; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 20V
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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
MS$FOCUSED_ION: PRECURSOR_M/Z 433.033869
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0ue9-0090400000-6acf4f0f77383586297d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
154.0621 36 [C6H9N3O2-H]- 154.062197 0(0.63) N=1C(=NC(OC)=CC1OC)N True
251.9849 999 [C6H8ClN3O4S-H]- 251.985125 0(0.89) O=C(OC)C=1C(Cl)=NN(C1S(=O)(=O)N)C True
433.0336 537 [C13H15ClN6O7S-H]- 433.033861 0(0.6) O=C(OC)C=1C(Cl)=NN(C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)C True
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
154.0621 6.6 36
251.9849 183.4 999
433.0336 98.6 537
//