ACCESSION: MSBNK-MSSJ-MSJ02497
RECORD_TITLE: Imazosulfuron; LC-ESI-QTOF; MS2; [M-H]-; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-1090-5900000000-6ef094f32e59daef1566
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
41.0146 52 [CH4N2-3H]- 41.014522 0(1.89) N=CN True
41.9985 37 [CH3NO-3H]- 41.998539 0(0.92) O=CN True
65.0145 258 [C3H6N2-5H]- 65.014524 0(0.37) N(C=C)=CN True
65.9986 291 [C3H7NO-7H]- 65.998538 0(0.94) N(=C)COC True
77.9655 999 [H3NO2S-3H]- 77.965523 0(0.29) O=S(=O)N True
82.0174 64 [C3H6N2O-4H]- 82.01726 0(1.7) N=CN=COC False
90.0097 75 [C4H5N3-5H]- 90.009771 0(0.79) N=1C=CC=NC1N True
97.0407 46 [C4H8N2O-3H]- 97.040733 0(0.34) N(=CN)C(OC)=C True
107.0125 551 [C4H5N3O-4H]- 107.012507 0(0.07) OC1=NC(=NC=C1)N False
122.036 783 [C5H7N3O-3H]- 122.035988 0(0.1) N=1C=CC(=NC1N)OC True
124.0515 83 [C5H7N3O-H]- 124.051638 0(1.11) N=1C=CC(=NC1N)OC True
139.0388 500 [C5H7N3O2-2H]- 139.038732 0(0.49) OC=1N=C(N=C(OC)C1)N False
151.0069 289 [C7H5ClN2-H]- 151.006853 0(0.31) ClC=1N=C2C=CC=CN2C1 True
154.0622 773 [C6H9N3O2-H]- 154.062197 0(0.02) N=1C(=NC(OC)=CC1OC)N True
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
40.0066 0.2 27
41.0146 0.4 52
41.9985 0.3 37
65.0145 1.8 258
65.9986 2.1 291
77.9655 7.1 999
82.0174 0.5 64
90.0097 0.5 75
97.0407 0.3 46
107.0125 3.9 551
122.036 5.6 783
124.0515 0.6 83
139.0388 3.6 500
151.0069 2.1 289
154.0622 5.5 773
//
