ACCESSION: MSBNK-MSSJ-MSJ02498
RECORD_TITLE: Imazosulfuron; LC-ESI-QTOF; MS2; [M-H]-; isotopolog ion 413.025417; 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$NAME: Imazosulfuron
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₄H₁₃ClN₆O₅S
CH$EXACT_MASS: 412.035666
CH$SMILES: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(N=C3N2C=CC=C3)Cl)OC
CH$IUPAC: InChI=1S/C14H13ClN6O5S/c1-25-9-7-10(26-2)18-13(17-9)19-14(22)20-27(23,24)12-11(15)16-8-5-3-4-6-21(8)12/h3-7H,1-2H3,(H2,17,18,19,20,22)
CH$LINK: CAS 122548-33-8
CH$LINK: CHEMSPIDER 83451
CH$LINK: INCHIKEY NAGRVUXEKKZNHT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:92433

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 31.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 413.025417
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-10bi-5900000000-4961b6fee7055de43435
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  41.0143 78 [CH4N2-3H]- 41.014522 0(5.42) N=CN True
  41.9982 63 [CH3NO-3H]- 41.998539 0(8.07) O=CN True
  65.0145 300 [C3H6N2-5H]- 65.014524 0(0.37) N(C=C)=CN True
  65.9986 327 [C3H7NO-7H]- 65.998538 0(0.94) N(=C)COC True
  77.9657 999 [H3NO2S-3H]- 77.965523 0(2.28) O=S(=O)N True
  82.017 110 [C3H6N2O-4H]- 82.01726 0(3.17) N=CN=COC False
  90.0102 101 [C4H5N3-5H]- 90.009771 0(4.77) N=1C=CC=NC1N True
  107.0125 583 [C4H5N3O-4H]- 107.012507 0(0.07) OC1=NC(=NC=C1)N False
  107.0255 63 [C5H6N2O-3H]- 107.025085 0(3.88) N=1C=NC(OC)=CC1 True
  122.0358 871 [C5H7N3O-3H]- 122.035988 0(1.54) N=1C=CC(=NC1N)OC True
  124.0514 95 [C5H7N3O-H]- 124.051638 0(1.92) N=1C=CC(=NC1N)OC True
  139.0381 599 [C5H7N3O2-2H]- 139.038732 0.001(4.54) OC=1N=C(N=C(OC)C1)N False
  154.0624 875 [C6H9N3O2-H]- 154.062197 0(1.32) N=1C(=NC(OC)=CC1OC)N True
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  40.0069 0.1 33
  41.0143 0.2 78
  41.9982 0.1 63
  64.0061 0.0 15
  65.0145 0.6 300
  65.9986 0.7 327
  77.9657 2.1 999
  79.9612 0.3 129
  82.017 0.2 110
  90.0102 0.2 101
  107.0125 1.2 583
  107.0255 0.1 63
  122.0358 1.8 871
  124.0514 0.2 95
  139.0381 1.2 599
  153.0043 0.6 308
  154.0624 1.8 875
//