ACCESSION: MSBNK-MSSJ-MSJ02968
RECORD_TITLE: Benzofenap; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 50V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0a4i-2900000000-3dd8182199f3be5a9aea
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  71.0601 47 [C3H8N2-H]+ 71.060375 0(3.87) N(=CC)NC True
  77.0384 151 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
  79.0541 215 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
  91.054 66 [C7H8-H]+ 91.054226 0(2.48) C=1C=CC(=CC1)C True
  103.0541 172 [C8H10-3H]+ 103.054223 0(1.2) C=1C=C(C=CC1C)C True
  105.0693 999 [C8H10-H]+ 105.069873 0.001(5.46) C=1C=C(C=CC1C)C True
  119.0491 166 [C8H8O-H]+ 119.049144 0(0.37) O=CC1=CC=C(C=C1)C True
  139.0501 357 [C6H8N2O2-H]+ 139.050205 0(0.75) O=CC1=C(O)N(N=C1C)C True
  157.0608 115 [C6H10N2O3-H]+ 157.060764 0(0.23) O=CC=C(OCC=O)N(N)C True
  186.9713 119 [C8H6Cl2O-H]+ 186.971195 0(0.56) O=CC1=CC=C(Cl)C(=C1Cl)C True
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  71.0601 15.1 47
  77.0384 49.0 151
  79.0541 69.5 215
  91.054 21.2 66
  103.0541 55.7 172
  105.0693 323.1 999
  119.0491 53.6 166
  139.0501 115.4 357
  157.0608 37.2 115
  186.9713 38.4 119
//