ACCESSION: MSBNK-MSSJ-MSJ02557
RECORD_TITLE: Mesosulfuron-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$NAME: Mesosulfuron-methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₁N₅O₉S₂
CH$EXACT_MASS: 503.07807
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC)OC
CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
CH$LINK: CAS 208465-21-8
CH$LINK: CHEMSPIDER 9584394
CH$LINK: INCHIKEY NIFKBBMCXCMCAO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:11409499

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 POSITIVE
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 30.50 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 504.085347
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ue9-0501090000-1bceec883084cabe5c42
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  156.0766 38 [C6H9N3O2+H]+ 156.07675 0(0.96) N=1C(=NC(OC)=CC1OC)N True
  182.0559 561 [C7H9N3O3-H]+ 182.056018 0(0.65) O=CNC=1N=C(OC)C=C(N1)OC True
  306.0103 149 [C10H13NO6S2-H]+ 306.010059 0(0.79) O=C(OC)C1=CC=C(C=C1S(=O)=O)CNS(=O)(=O)C True
  472.0578 76 [C16H19N5O8S2-H]+ 472.059131 0.001(2.82) O=C(OC)C1=CC=C(C=C1S(=O)(=O)NC(=O)NC2=NC=CC(=N2)OC)CNS(=O)(=O)C True
  504.0848 999 [C17H21N5O9S2+H]+ 504.08534 0.001(1.07) O=C(OC)C1=CC=C(C=C1S(=O)(=O)NC(=O)NC=2N=C(OC)C=C(N2)OC)CNS(=O)(=O)C True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  156.0766 2.7 38
  182.0559 39.8 561
  306.0103 10.6 149
  472.0578 5.4 76
  504.0848 71.0 999
//