ACCESSION: MSBNK-MSSJ-MSJ02568
RECORD_TITLE: Mesosulfuron-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$NAME: Mesosulfuron-methyl
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H21N5O9S2
CH$EXACT_MASS: 503.07807
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC)OC
CH$IUPAC: InChI=1S/C17H21N5O9S2/c1-29-13-8-14(30-2)20-16(19-13)21-17(24)22-33(27,28)12-7-10(9-18-32(4,25)26)5-6-11(12)15(23)31-3/h5-8,18H,9H2,1-4H3,(H2,19,20,21,22,24)
CH$LINK: CAS
208465-21-8
CH$LINK: CHEMSPIDER
9584394
CH$LINK: INCHIKEY
NIFKBBMCXCMCAO-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:11409499
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 30.50 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 502.070793
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-1290000000-2524ee6c53ce93f2a3cd
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.9984 184 [CH3NO-3H]- 41.998539 0(3.3) O=CN True
61.9705 35 [H3NOS-3H]- 61.970611 0(1.8) O=SN True
63.9627 68 [H2O2S-2H]- 63.962453 0(3.86) O=[SH2]=O True
65.0141 30 [C3H6N2-5H]- 65.014524 0(6.52) N(C=C)=CN True
65.9986 21 [C3H7NO-7H]- 65.998538 0(0.94) N(=C)COC True
78.9856 140 [CH4O2S-H]- 78.985926 0(4.12) O=S(=O)C True
93.9964 34 [CH5NO2S-H]- 93.996821 0(4.47) O=S(=O)(N)C True
105.9606 92 [CH3NO3S-3H]- 105.960441 0(1.5) O=CNS(=O)=O True
122.0362 79 [C5H7N3O-3H]- 122.035988 0(1.74) N=1C=CC(=NC1N)OC True
139.0389 74 [C5H7N3O2-2H]- 139.038732 0(1.21) OC=1N=C(N=C(OC)C1)N False
154.0623 250 [C6H9N3O2-H]- 154.062197 0(0.67) N=1C(=NC(OC)=CC1OC)N True
180.9837 43 [C7H7NO3S-4H]- 180.983912 0(1.17) O=CNS(=O)(=O)C=1C=CC=CC1 False
182.028 44 [C8H11NO2S-3H]- 182.028129 0(0.71) O=S(=O)(NCC=1C=CC=CC1)C True
194.9994 38 [C8H9NO3S-4H]- 194.999568 0(0.86) O=C(OC)C=1C=CC=CC1S(=O)N True
209.0021 262 [C8H10N2O3S-5H]- 209.002637 0.001(2.57) O=C(N)NS(=O)(=O)C=1C=CC=C(C1)C True
239.9969 999 [C9H9NO5S-3H]- 239.997215 0(1.31) O=CNS(=O)(=O)C1=CC(=CC=C1C(=O)O)C True
264.993 132 [C10H12N2O5S-7H]- 264.992465 0.001(2.02) O=C(OC)C=1C=CC=CC1S(=O)(=O)NC(=O)NC True
267.0079 588 [C10H12N2O5S-5H]- 267.008115 0(0.81) O=C(OC)C1=CC=C(C=C1S(=O)(=O)NC(=O)N)C True
288.9961 449 [C9H12N2O5S2-3H]- 288.995842 0(0.89) O=CNS(=O)(=O)C=1C=CC=C(C1)CNS(=O)(=O)C True
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
41.9984 3.0 184
61.9705 0.6 35
63.9627 1.1 68
65.0141 0.5 30
65.9986 0.3 21
78.9856 2.3 140
93.9964 0.6 34
105.9606 1.5 92
107.0123 0.8 48
122.0362 1.3 79
139.0389 1.2 74
154.0623 4.1 250
176.0354 0.3 21
180.9837 0.7 43
182.028 0.7 44
194.9994 0.6 38
209.0021 4.2 262
210.01 0.9 58
239.9969 16.2 999
264.993 2.1 132
267.0079 9.5 588
288.9961 7.3 449
//
