ACCESSION: MSBNK-MSSJ-MSJ02558
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-001i-0902000000-6f52e71f4374e8a415a4
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  83.0239 14 [C3H6N2O-3H]+ 83.023988 0(1.06) N=CN=COC True
  139.0501 21 [C6H8N2O2-H]+ 139.050205 0(0.75) N=1C=NC(OC)=CC1OC True
  156.0765 84 [C6H9N3O2+H]+ 156.07675 0(1.6) N=1C(=NC(OC)=CC1OC)N True
  157.0606 9 [C6H10N2O3-H]+ 157.060764 0(1.04) O=CNC=NC(O)=CCOC True
  162.0545 18 [C9H11NO2-3H]+ 162.054956 0(2.81) O=C(OC)C1=CC=C(C=C1)CN True
  182.0559 999 [C7H9N3O3-H]+ 182.056018 0(0.65) O=CNC=1N=C(OC)C=C(N1)OC True
  242.0482 21 [C10H13NO4S-H]+ 242.04816 0(0.16) O=C(OC)C1=CC=C(C=C1)CNS(=O)(=O)C True
  306.0102 258 [C10H13NO6S2-H]+ 306.010059 0(0.46) O=C(OC)C1=CC=C(C=C1S(=O)=O)CNS(=O)(=O)C True
  504.0844 33 [C17H21N5O9S2+H]+ 504.08534 0.001(1.87) 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$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0239 1.4 14
  139.0501 2.1 21
  156.0765 8.3 84
  157.0606 0.9 9
  162.0545 1.7 18
  182.0559 99.4 999
  242.0482 2.1 21
  306.0102 25.7 258
  504.0844 3.3 33
//