ACCESSION: MSBNK-MSSJ-MSJ02475
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 382.081581
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0aru-9400000000-01ccc13355b94a9ebec6
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
42.0339 292 [C2H5N-H]+ 42.033825 0(1.79) N=CC True
56.0495 436 [C3H7N-H]+ 56.049476 0(0.42) N(=CC)C True
58.0287 449 [C2H5NO-H]+ 58.02874 0(0.68) N=COC True
69.0081 261 [C2H4N2O-3H]+ 69.00834 0(3.48) O=CNC=N True
77.0384 999 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
79.0543 125 [C6H6+H]+ 79.054228 0(0.91) C=1C=CC=CC1 True
83.024 650 [C3H6N2O-3H]+ 83.023988 0(0.14) N=C(N=C)OC True
85.0388 110 [C3H6N2O-H]+ 85.039638 0.001(9.86) N=C(N=C)OC True
100.0505 153 [C3H7N3O-H]+ 100.050541 0(0.41) N=C(N=CN)OC True
105.0326 81 [C7H6O-H]+ 105.033489 0.001(8.46) O=CC=1C=CC=CC1 True
120.0212 141 [C7H6O2-2H]+ 120.020583 0.001(5.14) O=C(O)C=1C=CC=CC1 False
135.0444 521 [C8H8O2-H]+ 135.044056 0(2.55) O=C(OC)C=1C=CC=CC1 True
141.0776 363 [C5H8N4O+H]+ 141.077085 0.001(3.65) N=1C(=NC(=NC1N)C)OC True
167.0565 711 [C6H8N4O2-H]+ 167.056354 0(0.87) O=CNC1=NC(=NC(=N1)C)OC True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
42.0339 1.2 292
43.0288 0.5 118
56.0495 1.8 436
57.0448 1.4 343
58.0287 1.9 449
69.0081 1.1 261
77.0384 4.2 999
79.0543 0.5 125
83.024 2.7 650
85.0388 0.5 110
90.0337 1.4 341
92.0259 1.2 276
100.0505 0.6 153
105.0326 0.3 81
120.0212 0.6 141
135.0444 2.2 521
141.0776 1.5 363
167.0565 3.0 711
//
