ACCESSION: MSBNK-MSSJ-MSJ02704
RECORD_TITLE: Cyclosulfamuron; 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$NAME: cyclosulfamuron
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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 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$SPLASH: splash10-00kr-1920000000-1bc244bb4e4ac8839b67
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
69.0081 66 [C2H4N2O-3H]+ 69.00834 0(3.48) O=CNC=N True
83.0242 89 [C3H6N2O-3H]+ 83.023988 0(2.55) N=CN=COC True
97.0397 134 [C4H4N2O+H]+ 97.03964 0(0.61) OC=1N=CN=CC1 True
100.0393 60 [C4H7NO2-H]+ 100.039302 0(0.02) N=C(OC)C=CO True
111.043 113 [C4H5N3O]+ 111.04271 0(2.61) OC1=NC(=NC=C1)N False
124.0507 281 [C5H7N3O-H]+ 124.050541 0(1.29) N=1C=CC(=NC1N)OC True
126.066 30 [C5H7N3O+H]+ 126.066191 0(1.51) N=1C=CC(=NC1N)OC True
127.05 240 [C5H6N2O2+H]+ 127.050207 0(1.63) OC1=NC=NC(OC)=C1 True
139.0378 999 [C5H7N3O2-2H]+ 139.037634 0(1.19) OC=1N=C(N=C(OC)C1)N False
154.0611 350 [C6H9N3O2-H]+ 154.0611 0(0) N=1C(=NC(OC)=CC1OC)N True
156.0774 120 [C6H9N3O2+H]+ 156.07675 0.001(4.17) N=1C(=NC(OC)=CC1OC)N True
182.0567 303 [C7H9N3O3-H]+ 182.056018 0.001(3.74) O=CNC=1N=C(OC)C=C(N1)OC True
218.0234 682 [C6H11N3O4S-3H]+ 218.023004 0(1.82) O=C(NC=NC=CCOC)NS(=O)=O True
236.0334 109 [C6H11N3O5S-H]+ 236.033573 0(0.73) O=C(NC=NC(O)=CCOC)NS(=O)=O True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
69.0081 0.4 66
83.0242 0.6 89
84.0317 0.4 60
97.0397 0.8 134
100.0393 0.4 60
111.043 0.7 113
124.0507 1.7 281
126.066 0.2 30
127.05 1.5 240
139.0378 6.2 999
154.0611 2.2 350
156.0774 0.7 120
182.0567 1.9 303
218.0234 4.2 682
236.0334 0.7 109
//
