ACCESSION: MSBNK-MSSJ-MSJ02481
RECORD_TITLE: Metsulfuron-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$NAME: Metsulfuron-methyl
CH$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 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 28.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 380.067027
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-1900000000-6501894fc0caf90ea43e
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0145 41 [CH4N2-3H]- 41.014522 0(0.55) N=CN True
  41.9985 32 [CH3NO-3H]- 41.998539 0(0.92) O=CN True
  55.0302 20 [C2H6N2-3H]- 55.03017 0(0.54) N=C(N)C True
  65.0146 8 [C3H6N2-5H]- 65.014524 0(1.17) N=CN=CC True
  66.01 16 [C2H5N3-5H]- 66.009771 0(3.47) N=C(N=C)N True
  81.0334 12 [C3H3N3]- 81.033248 0(1.87) N=1C=NC=NC1 False
  82.0411 60 [C3H7N3-3H]- 82.041069 0(0.38) N=C(N=CC)N True
  107.0364 172 [C4H6N4-3H]- 107.036316 0(0.79) N=1C=NC(=NC1N)C True
  109.0522 32 [C4H6N4-H]- 109.051966 0(2.15) N=1C=NC(=NC1N)C True
  124.0391 33 [C4H6N4O-2H]- 124.03906 0(0.33) N=1C=NC(=NC1OC)N False
  139.0627 999 [C5H8N4O-H]- 139.062533 0(1.2) N=1C(=NC(=NC1N)C)OC True
  181.9922 39 [C7H7NO3S-3H]- 181.991737 0(2.54) O=CNS(=O)(=O)C=1C=CC=CC1 True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  41.0145 2.0 41
  41.9985 1.6 32
  55.0302 1.0 20
  65.0146 0.4 8
  66.01 0.8 16
  81.0334 0.6 12
  82.0411 2.9 60
  107.0364 8.4 172
  109.0522 1.5 32
  124.0391 1.6 33
  125.0471 0.6 13
  139.0627 48.7 999
  181.9922 1.9 39
//