ACCESSION: MSBNK-MSSJ-MSJ02567
RECORD_TITLE: Mesosulfuron-methyl; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 50V
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 502.070793
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-00kr-0090000000-51bf3667c8ab0212f447
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9986 33 [CH3NO-3H]- 41.998539 0(1.46) O=CN True
  63.9626 18 [H2O2S-2H]- 63.962453 0(2.3) O=[SH2]=O True
  78.9859 79 [CH4O2S-H]- 78.985926 0(0.33) O=S(=O)C True
  105.9608 38 [CH3NO3S-3H]- 105.960441 0(3.38) O=CNS(=O)=O True
  122.0362 23 [C5H7N3O-3H]- 122.035988 0(1.74) N=1C=CC(=NC1N)OC True
  154.0623 171 [C6H9N3O2-H]- 154.062197 0(0.67) N=1C(=NC(OC)=CC1OC)N True
  209.0035 43 [C8H10N2O3S-5H]- 209.002637 0.001(4.13) O=C(N)NS(=O)(=O)C=1C=CC=C(C1)C True
  239.9979 595 [C9H9NO5S-3H]- 239.997215 0.001(2.85) O=CNS(=O)(=O)C1=CC(=CC=C1C(=O)O)C True
  264.9928 63 [C10H12N2O5S-7H]- 264.992465 0(1.26) O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC True
  267.0085 999 [C10H12N2O5S-5H]- 267.008115 0(1.44) O=C(OC)C1=CC=C(C=C1S(=O)(=O)NC(=O)N)C True
  288.9963 435 [C9H12N2O5S2-3H]- 288.995842 0(1.59) O=CNS(=O)(=O)C=1C=CC=C(C1)CNS(=O)(=O)C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  41.9986 1.9 33
  63.9626 1.0 18
  78.9859 4.6 79
  105.9608 2.2 38
  122.0362 1.3 23
  154.0623 10.0 171
  209.0035 2.5 43
  239.9979 34.6 595
  264.9928 3.7 63
  267.0085 58.1 999
  288.9963 25.3 435
//