ACCESSION: MSBNK-MSSJ-MSJ02701
RECORD_TITLE: Cyclosulfamuron; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$SPLASH: splash10-03di-0290000000-e7601e0d4e6f6addb768
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  156.0766 34 [C6H9N3O2+H]+ 156.07675 0(0.96) N=1C(=NC(OC)=CC1OC)N True
  182.0562 138 [C7H9N3O3-H]+ 182.056018 0(1) O=CNC=1N=C(OC)C=C(N1)OC True
  199.0825 291 [C7H10N4O3+H]+ 199.082563 0(0.32) O=C(N)NC=1N=C(OC)C=C(N1)OC True
  218.023 212 [C6H11N3O4S-3H]+ 218.023004 0(0.02) O=C(NC=NC=CCOC)NS(=O)=O True
  224.0379 77 [C10H11NO3S-H]+ 224.037586 0(1.4) O=C(C=1C=CC=CC1NS(=O)=O)C2CC2 True
  261.0286 999 [C7H10N4O5S-H]+ 261.028827 0(0.87) O=C(NC=1N=C(OC)C=C(N1)OC)NS(=O)=O True
  279.0393 398 [C10H13N5O3S-4H]+ 279.042065 0.003(9.91) O=C(NC(=N)N=COC)NS(=O)NC=1C=CC=CC1 False
  422.1126 93 [C17H19N5O6S+H]+ 422.112867 0(0.63) O=C(NC1=NC(OC)=CC(=N1)OC)NS(=O)(=O)NC=2C=CC=CC2C(=O)C3CC3 True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  156.0766 1.4 34
  182.0562 5.7 138
  199.0825 11.9 291
  218.023 8.7 212
  224.0379 3.2 77
  261.0286 40.9 999
  279.0393 16.3 398
  422.1126 3.8 93
//