ACCESSION: MSBNK-MSSJ-MSJ02702
RECORD_TITLE: Cyclosulfamuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-02t9-0290000000-a3a839ab2e7721ed60b2
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
124.0503 57 [C5H7N3O-H]+ 124.050541 0(1.94) N=1C=CC(=NC1N)OC True
127.0502 32 [C5H6N2O2+H]+ 127.050207 0(0.06) OC1=NC=NC(OC)=C1 True
139.0377 69 [C5H7N3O2-2H]+ 139.037634 0(0.47) OC=1N=C(N=C(OC)C1)N False
154.0612 142 [C6H9N3O2-H]+ 154.0611 0(0.65) N=1C(=NC(OC)=CC1OC)N True
156.0771 104 [C6H9N3O2+H]+ 156.07675 0(2.24) N=1C(=NC(OC)=CC1OC)N True
182.0559 207 [C7H9N3O3-H]+ 182.056018 0(0.65) O=CNC=1N=C(OC)C=C(N1)OC True
199.0826 105 [C7H10N4O3+H]+ 199.082563 0(0.18) O=C(N)NC=1N=C(OC)C=C(N1)OC True
218.023 999 [C6H11N3O4S-3H]+ 218.023004 0(0.02) O=C(NC=NC=CCOC)NS(=O)=O True
224.0381 37 [C10H11NO3S-H]+ 224.037586 0.001(2.29) O=C(C=1C=CC=CC1NS(=O)=O)C2CC2 True
236.0334 283 [C6H11N3O5S-H]+ 236.033573 0(0.73) O=C(NC=NC(O)=CCOC)NS(=O)=O True
250.05 73 [C7H13N3O5S-H]+ 250.049213 0.001(3.15) O=C(NC=NC(OC)=CCOC)NS(=O)=O True
261.0287 982 [C7H10N4O5S-H]+ 261.028827 0(0.49) O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)=O True
279.0394 106 [C10H13N5O3S-4H]+ 279.042065 0.003(9.55) O=C(NC(=N)N=COC)NS(=O)NC=1C=CC=CC1 False
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
124.0503 1.4 57
127.0502 0.8 32
139.0377 1.7 69
154.0612 3.5 142
156.0771 2.6 104
182.0559 5.1 207
199.0826 2.6 105
218.023 24.8 999
224.0381 0.9 37
236.0334 7.0 283
250.05 1.8 73
261.0287 24.3 982
279.0394 2.6 106
//
