ACCESSION: MSBNK-MSSJ-MSJ02474
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 382.081581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-5900000000-b8a35dd3b006d67ec80a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  42.0339 98 [C2H5N-H]+ 42.033825 0(1.79) N=CC True
  56.0494 160 [C3H7N-H]+ 56.049476 0(1.36) N(=CC)C True
  58.0285 118 [C2H5NO-H]+ 58.02874 0(4.13) N=COC True
  69.0084 73 [C2H4N2O-3H]+ 69.00834 0(0.87) O=CNC=N True
  77.0387 260 [C6H6-H]+ 77.038578 0(1.59) C=1C=CC=CC1 True
  79.0541 45 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
  83.024 265 [C3H6N2O-3H]+ 83.023988 0(0.14) N=C(N=C)OC True
  85.0399 49 [C3H6N2O-H]+ 85.039638 0(3.08) N=C(N=C)OC True
  100.0511 47 [C3H7N3O-H]+ 100.050541 0.001(5.59) N=C(N=CN)OC True
  120.0205 34 [C7H6O2-2H]+ 120.020583 0(0.69) O=C(O)C=1C=CC=CC1 False
  135.044 488 [C8H8O2-H]+ 135.044056 0(0.41) O=C(OC)C=1C=CC=CC1 True
  141.0774 356 [C5H8N4O+H]+ 141.077085 0(2.23) N=1C(=NC(=NC1N)C)OC True
  167.0566 999 [C6H8N4O2-H]+ 167.056354 0(1.47) O=CNC1=NC(=NC(=N1)C)OC True
  199.0063 104 [C8H8O4S-H]+ 199.005954 0(1.74) O=C(OC)C=1C=CC=CC1S(=O)=O True
  209.9856 40 [C8H7NO4S-3H]+ 209.985559 0(0.2) O=CNS(=O)(=O)C=1C=CC=CC1C=O True
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  42.0339 2.0 98
  43.029 0.6 30
  56.0494 3.3 160
  57.0445 2.1 101
  58.0285 2.4 118
  69.0084 1.5 73
  77.0387 5.4 260
  79.0541 0.9 45
  83.024 5.5 265
  85.0399 1.0 49
  90.0338 1.6 78
  92.0259 1.1 52
  100.0511 1.0 47
  120.0205 0.7 34
  135.044 10.1 488
  141.0774 7.4 356
  146.0237 1.0 49
  167.0566 20.7 999
  199.0063 2.2 104
  209.9856 0.8 40
//