ACCESSION: MSBNK-MSSJ-MSJ02966
RECORD_TITLE: Benzofenap; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 30V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0540-0910200000-bc41d57d52441387db62
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  77.0385 37 [C6H6-H]+ 77.038578 0(1.01) C=1C=CC=CC1 True
  79.0542 43 [C6H6+H]+ 79.054228 0(0.35) C=1C=CC=CC1 True
  91.0542 52 [C7H8-H]+ 91.054226 0(0.28) C=1C=CC(=CC1)C True
  103.0542 38 [C8H10-3H]+ 103.054223 0(0.23) C=1C=C(C=CC1C)C True
  105.0694 798 [C8H10-H]+ 105.069873 0(4.51) C=1C=C(C=CC1C)C True
  119.0488 726 [C8H8O-H]+ 119.049144 0(2.89) O=CC1=CC=C(C=C1)C True
  133.0645 512 [C9H10O-H]+ 133.064792 0(2.2) O=C(C1=CC=C(C=C1)C)C True
  139.0499 604 [C6H8N2O2-H]+ 139.050205 0(2.19) O=CC1=C(O)N(N=C1C)C True
  157.0608 159 [C6H10N2O3-H]+ 157.060764 0(0.23) O=CC=C(OCC=O)N(N)C True
  186.9712 216 [C8H6Cl2O-H]+ 186.971195 0(0.03) O=CC1=CC=C(Cl)C(=C1Cl)C True
  263.0574 63 [C13H13ClN2O2-H]+ 263.058185 0.001(2.98) O=C(C1=CC=CC(=C1Cl)C)C2=C(O)N(N=C2C)C True
  299.0349 479 [C13H12Cl2N2O2+H]+ 299.034864 0(0.12) O=C(C1=CC=C(Cl)C(=C1Cl)C)C2=C(O)N(N=C2C)C True
  395.1157 156 [C22H21ClN2O3-H]+ 395.115711 0(0.03) O=C(C1=CC=CC(=C1Cl)C)C=2C(=NN(C2OCC(=O)C3=CC=C(C=C3)C)C)C True
  431.0918 999 [C22H20Cl2N2O3+H]+ 431.09239 0.001(1.37) O=C(C1=CC=C(Cl)C(=C1Cl)C)C=2C(=NN(C2OCC(=O)C3=CC=C(C=C3)C)C)C True
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  77.0385 16.9 37
  79.0542 19.5 43
  91.0542 23.6 52
  103.0542 17.3 38
  105.0694 363.1 798
  119.0488 330.4 726
  133.0645 233.2 512
  139.0499 275.0 604
  157.0608 72.5 159
  186.9712 98.4 216
  263.0574 28.5 63
  299.0349 218.0 479
  395.1157 70.8 156
  431.0918 454.6 999
//