MassBank Record: MSBNK-MSSJ-MSJ02700
ACCESSION: MSBNK-MSSJ-MSJ02700
RECORD_TITLE: Cyclosulfamuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 10V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$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$SPLASH: splash10-00di-0110900000-b9b670aa5571ee8ecaa6
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
182.0562 33 [C7H9N3O3-H]+ 182.056018 0(1) O=CNC=1N=C(OC)C=C(N1)OC True
199.0828 91 [C7H10N4O3+H]+ 199.082563 0(1.19) O=C(N)NC=1N=C(OC)C=C(N1)OC True
261.0286 115 [C7H10N4O5S-H]+ 261.028827 0(0.87) O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)=O True
422.1128 999 [C17H19N5O6S+H]+ 422.112867 0(0.16) O=C(NC1=NC(OC)=CC(=N1)OC)NS(=O)(=O)NC=2C=CC=CC2C(=O)C3CC3 True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
182.0562 2.6 33
199.0828 7.2 91
261.0286 9.1 115
279.0391 3.3 42
422.1128 79.1 999
//