ACCESSION: MSBNK-MSSJ-MSJ02705
RECORD_TITLE: Cyclosulfamuron; 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$NAME: cyclosulfamuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H19N5O6S
CH$EXACT_MASS: 421.105605
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)NC2=CC=CC=C2C(=O)C3CC3)OC
CH$IUPAC: InChI=1S/C17H19N5O6S/c1-27-13-9-14(28-2)19-16(18-13)20-17(24)22-29(25,26)21-12-6-4-3-5-11(12)15(23)10-7-8-10/h3-6,9-10,21H,7-8H2,1-2H3,(H2,18,19,20,22,24)
CH$LINK: CAS
136849-15-5
CH$LINK: CHEMSPIDER
4953619
CH$LINK: INCHIKEY
OFSLKOLYLQSJPB-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:6451137
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 34.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate
MS$FOCUSED_ION: PRECURSOR_M/Z 422.112882
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-2900000000-2c98d2ab295e32786f47
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
69.0084 173 [C2H4N2O-3H]+ 69.00834 0(0.87) O=CNC=N True
83.024 159 [C3H6N2O-3H]+ 83.023988 0(0.14) N=CN=COC True
97.0397 125 [C4H4N2O+H]+ 97.03964 0(0.61) OC=1N=CN=CC1 True
100.0393 83 [C4H7NO2-H]+ 100.039302 0(0.02) N=C(OC)C=CO True
111.0427 217 [C4H5N3O]+ 111.04271 0(0.09) OC1=NC(=NC=C1)N False
124.0506 154 [C5H7N3O-H]+ 124.050541 0(0.48) N=1C=CC(=NC1N)OC True
127.0504 199 [C5H6N2O2+H]+ 127.050207 0(1.52) OC1=NC=NC(OC)=C1 True
139.0379 999 [C5H7N3O2-2H]+ 139.037634 0(1.91) OC=1N=C(N=C(OC)C1)N False
154.0612 219 [C6H9N3O2-H]+ 154.0611 0(0.65) N=1C(=NC(OC)=CC1OC)N True
156.0768 78 [C6H9N3O2+H]+ 156.07675 0(0.32) N=1C(=NC(OC)=CC1OC)N True
157.0613 55 [C6H10N2O3-H]+ 157.060764 0.001(3.41) O=CNC=NC(O)=CCOC True
181.0722 58 [C7H12N4O2-3H]+ 181.072 0(1.11) N=1C(=NC(OC)=CC1OC)NCN True
182.0561 188 [C7H9N3O3-H]+ 182.056018 0(0.45) O=CNC=1N=C(OC)C=C(N1)OC True
218.0231 176 [C6H11N3O4S-3H]+ 218.023004 0(0.44) O=C(NC=NC=CCOC)NS(=O)=O True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
69.0084 1.8 173
83.024 1.7 159
84.0318 1.4 128
97.0397 1.3 125
100.0393 0.9 83
111.0427 2.3 217
124.0506 1.6 154
127.0504 2.1 199
139.0379 10.5 999
154.0612 2.3 219
156.0768 0.8 78
157.0613 0.6 55
181.0722 0.6 58
182.0561 2.0 188
218.0231 1.9 176
//
