ACCESSION: MSBNK-MSSJ-MSJ02496
RECORD_TITLE: Imazosulfuron; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 411.028389
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ufr-3900000000-b2891b7af8b09567fdee
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  65.0144 115 [C3H6N2-5H]- 65.014524 0(1.91) N(C=C)=CN True
  65.9985 77 [C3H7NO-7H]- 65.998538 0(0.58) N(=C)COC True
  77.9656 551 [H3NO2S-3H]- 77.965523 0(0.99) O=S(=O)N True
  82.0177 31 [C3H6N2O-4H]- 82.01726 0(5.36) N=CN=COC False
  90.01 37 [C4H5N3-5H]- 90.009771 0(2.55) N=1C=CC=NC1N True
  97.0408 29 [C4H8N2O-3H]- 97.040733 0(0.69) N(=CN)C(OC)=C True
  107.0126 201 [C4H5N3O-4H]- 107.012507 0(0.87) OC1=NC(=NC=C1)N False
  122.036 400 [C5H7N3O-3H]- 122.035988 0(0.1) N=1C=CC(=NC1N)OC True
  124.0519 61 [C5H7N3O-H]- 124.051638 0(2.11) N=1C=CC(=NC1N)OC True
  139.0386 285 [C5H7N3O2-2H]- 139.038732 0(0.95) OC=1N=C(N=C(OC)C1)N False
  151.007 137 [C7H5ClN2-H]- 151.006853 0(0.97) ClC=1N=C2C=CC=CN2C1 True
  154.0621 999 [C6H9N3O2-H]- 154.062197 0(0.63) N=1C(=NC(OC)=CC1OC)N True
  229.9795 182 [C7H6ClN3O2S-H]- 229.979647 0(0.64) O=S(=O)(N)C1=C(Cl)N=C2C=CC=CN21 True
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  65.0144 2.5 115
  65.9985 1.7 77
  77.9656 12.2 551
  82.0177 0.7 31
  90.01 0.8 37
  97.0408 0.6 29
  107.0126 4.4 201
  122.036 8.9 400
  124.0519 1.4 61
  139.0386 6.3 285
  151.007 3.0 137
  154.0621 22.1 999
  229.9795 4.0 182
//