ACCESSION: MSBNK-MSSJ-MSJ02482
RECORD_TITLE: Metsulfuron-methyl; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-000i-2900000000-468f05fc2a33d7cad359
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0146 144 [CH4N2-3H]- 41.014522 0(1.89) N=CN True
  41.9985 88 [CH3NO-3H]- 41.998539 0(0.92) O=CN True
  55.0302 51 [C2H6N2-3H]- 55.03017 0(0.54) N=C(N)C True
  65.0146 44 [C3H6N2-5H]- 65.014524 0(1.17) N=CN=CC True
  66.0096 71 [C2H5N3-5H]- 66.009771 0(2.59) N=C(N=C)N True
  81.0332 26 [C3H3N3]- 81.033248 0(0.59) N=1C=NC=NC1 False
  82.0411 112 [C3H7N3-3H]- 82.041069 0(0.38) N=C(N=CC)N True
  107.0363 478 [C4H6N4-3H]- 107.036316 0(0.15) N=1C=NC(=NC1N)C True
  109.0521 53 [C4H6N4-H]- 109.051966 0(1.23) N=1C=NC(=NC1N)C True
  124.0391 70 [C4H6N4O-2H]- 124.03906 0(0.33) N=1C=NC(=NC1OC)N False
  139.0626 999 [C5H8N4O-H]- 139.062533 0(0.49) N=1C(=NC(=NC1N)C)OC True
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0146 2.8 144
  41.9985 1.7 88
  55.0302 1.0 51
  65.0146 0.8 44
  66.0096 1.4 71
  81.0332 0.5 26
  82.0411 2.2 112
  107.0363 9.2 478
  109.0521 1.0 53
  124.0391 1.4 70
  125.0471 0.8 43
  139.0626 19.3 999
//