ACCESSION: MSBNK-MSSJ-MSJ02473
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$NAME: Metsulfuron-methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₁₅N₅O₆S
CH$EXACT_MASS: 381.074304
CH$SMILES: CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC
CH$IUPAC: InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)
CH$LINK: CAS 74223-64-6
CH$LINK: CHEMSPIDER 47883
CH$LINK: INCHIKEY RSMUVYRMZCOLBH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:52999

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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 28.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 382.081581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0900000000-85e47d2a6a3bee9c5252
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  56.0492 34 [C3H7N-H]+ 56.049476 0(4.93) N(=CC)C True
  77.0386 42 [C6H6-H]+ 77.038578 0(0.29) C=1C=CC=CC1 True
  83.0239 61 [C3H6N2O-3H]+ 83.023988 0(1.06) N=C(N=C)OC True
  135.0441 220 [C8H8O2-H]+ 135.044056 0(0.33) O=C(OC)C=1C=CC=CC1 True
  141.0769 282 [C5H8N4O+H]+ 141.077085 0(1.31) N=1C(=NC(=NC1N)C)OC True
  167.0563 999 [C6H8N4O2-H]+ 167.056354 0(0.32) O=CNC1=NC(=NC(=N1)C)OC True
  199.0059 165 [C8H8O4S-H]+ 199.005954 0(0.27) O=C(OC)C=1C=CC=CC1S(=O)=O True
  209.9859 50 [C8H7NO4S-3H]+ 209.985559 0(1.62) O=CNS(=O)(=O)C=1C=CC=CC1C=O True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0492 1.0 34
  77.0386 1.2 42
  83.0239 1.8 61
  135.0441 6.3 220
  141.0769 8.1 282
  167.0563 28.7 999
  199.0059 4.7 165
  209.9859 1.4 50
//