ACCESSION: MSBNK-MSSJ-MSJ02710
RECORD_TITLE: Cyclosulfamuron; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 40V
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 420.098327
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-9220000000-7c0aa3ebef758288d47d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.9985 43 [CH3NO-3H]- 41.998539 0(0.92) O=CN True
  77.9657 999 [H3NO2S-3H]- 77.965523 0(2.28) O=S(=O)N True
  154.0625 55 [C6H9N3O2-H]- 154.062197 0(1.97) N=1C(=NC(OC)=CC1OC)N True
  158.0614 95 [C10H11NO-3H]- 158.061134 0(1.68) O=C(C=1C=CC=CC1N)C2CC2 True
  160.077 149 [C10H11NO-H]- 160.076784 0(1.35) O=C(C=1C=CC=CC1N)C2CC2 True
  222.0232 81 [C10H11NO3S-3H]- 222.023033 0(0.75) O=C(C=1C=CC=CC1NS(=O)=O)C2CC2 True
  239.0499 253 [C10H12N2O3S-H]- 239.049593 0(1.28) O=C(C=1C=CC=CC1NS(=O)(=O)N)C2CC2 True
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  41.9985 0.5 43
  77.9657 10.9 999
  154.0625 0.6 55
  158.0614 1.0 95
  160.077 1.6 149
  222.0232 0.9 81
  239.0499 2.8 253
//