ACCESSION: MSBNK-MSSJ-MSJ02967
RECORD_TITLE: Benzofenap; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0a4r-0900000000-71949e176bb5833355af
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  77.0385 96 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
  79.0542 132 [C6H6+H]+ 79.054228 0(0.35) C=1C=CC=CC1 True
  91.0541 78 [C7H8-H]+ 91.054226 0(1.38) C=1C=CC(=CC1)C True
  103.0542 112 [C8H10-3H]+ 103.054223 0(0.23) C=1C=C(C=CC1C)C True
  105.0695 999 [C8H10-H]+ 105.069873 0(3.55) C=1C=C(C=CC1C)C True
  119.049 505 [C8H8O-H]+ 119.049144 0(1.21) O=CC1=CC=C(C=C1)C True
  133.0647 253 [C9H10O-H]+ 133.064792 0(0.69) O=C(C1=CC=C(C=C1)C)C True
  139.0499 789 [C6H8N2O2-H]+ 139.050205 0(2.19) O=CC1=C(O)N(N=C1C)C True
  157.0609 233 [C6H10N2O3-H]+ 157.060764 0(0.87) O=CC=C(OCC=O)N(N)C True
  186.9713 245 [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.
  77.0385 34.5 96
  79.0542 47.1 132
  91.0541 28.0 78
  103.0542 40.2 112
  105.0695 357.8 999
  119.049 181.0 505
  133.0647 90.7 253
  139.0499 282.6 789
  157.0609 83.5 233
  186.9713 87.8 245
//