ACCESSION: MSBNK-MSSJ-MSJ02965
RECORD_TITLE: Benzofenap; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 20V
DATE: 2023.10.22
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$NAME: Benzofenap
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₂H₂₀Cl₂N₂O₃
CH$EXACT_MASS: 430.085098
CH$SMILES: CC1=CC=C(C=C1)C(=O)COC2=C(C(=NN2C)C)C(=O)C3=C(C(=C(C=C3)Cl)C)Cl
CH$IUPAC: InChI=1S/C22H20Cl2N2O3/c1-12-5-7-15(8-6-12)18(27)11-29-22-19(14(3)25-26(22)4)21(28)16-9-10-17(23)13(2)20(16)24/h5-10H,11H2,1-4H3
CH$LINK: CAS 82692-44-2
CH$LINK: CHEMSPIDER 85434
CH$LINK: INCHIKEY JDWQITFHZOBBFE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:94686

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$CHROMATOGRAPHY: COLUMN_NAME TSKgel ODS-100S 5 um, 2.1 mm × 250 mm, TOSOH
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 20 mM formic acid aquatic solution
AC$CHROMATOGRAPHY: SOLVENT B methanol with 20 mM Formic acid methanolic solution

MS$FOCUSED_ION: PRECURSOR_M/Z 431.092375
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0721900000-8f5879092bb84b5b5a26
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  105.0698 148 [C8H10-H]+ 105.069873 0(0.7) C=1C=C(C=CC1C)C True
  119.049 415 [C8H8O-H]+ 119.049144 0(1.21) O=CC1=CC=C(C=C1)C True
  133.0647 115 [C9H10O-H]+ 133.064792 0(0.69) O=C(C1=CC=C(C=C1)C)C True
  139.0502 94 [C6H8N2O2-H]+ 139.050205 0(0.04) O=CC1=C(O)N(N=C1C)C True
  186.9713 93 [C8H6Cl2O-H]+ 186.971195 0(0.56) O=CC1=CC=C(Cl)C(=C1Cl)C True
  299.035 267 [C13H12Cl2N2O2+H]+ 299.034864 0(0.45) O=C(C1=CC=C(Cl)C(=C1Cl)C)C2=C(O)N(N=C2C)C True
  395.1161 183 [C22H21ClN2O3-H]+ 395.115711 0(0.98) O=C(C1=CC=CC(=C1Cl)C)C=2C(=NN(C2OCC(=O)C3=CC=C(C=C3)C)C)C True
  403.0981 85 [C21H20Cl2N2O2+H]+ 403.097456 0.001(1.6) O=C(C1=CC=C(Cl)C(=C1Cl)C)C2=C(OCCC3=CC=C(C=C3)C)NN=C2C True
  431.0928 999 [C22H20Cl2N2O3+H]+ 431.09239 0(0.95) O=C(C1=CC=C(Cl)C(=C1Cl)C)C=2C(=NN(C2OCC(=O)C3=CC=C(C=C3)C)C)C True
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  105.0698 82.7 148
  119.049 231.5 415
  133.0647 64.3 115
  139.0502 52.4 94
  186.9713 52.0 93
  299.035 149.1 267
  395.1161 102.3 183
  403.0981 47.1 85
  431.0928 557.1 999
//