ACCESSION: MSBNK-MSSJ-MSJ02969
RECORD_TITLE: Benzofenap; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 60V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0a6r-3900000000-3554dd6f7094335f7ff0
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  71.0601 76 [C3H8N2-H]+ 71.060375 0(3.87) N(=CC)NC True
  77.0384 263 [C6H6-H]+ 77.038578 0(2.31) C=1C=CC=CC1 True
  79.0539 366 [C6H6+H]+ 79.054228 0(4.15) C=1C=CC=CC1 True
  91.054 79 [C7H8-H]+ 91.054226 0(2.48) C=1C=CC(=CC1)C True
  103.0539 294 [C8H10-3H]+ 103.054223 0(3.14) C=1C=C(C=CC1C)C True
  105.0692 999 [C8H10-H]+ 105.069873 0.001(6.41) C=1C=C(C=CC1C)C True
  119.0491 101 [C8H8O-H]+ 119.049144 0(0.37) O=CC1=CC=C(C=C1)C True
  139.0498 235 [C6H8N2O2-H]+ 139.050205 0(2.91) O=CC1=C(O)N(N=C1C)C True
  157.0604 75 [C6H10N2O3-H]+ 157.060764 0(2.32) O=CC=C(OCC=O)N(N)C True
  158.976 73 [C7H6Cl2-H]+ 158.976276 0(1.74) ClC1=CC=CC(Cl)=C1C True
  186.9708 82 [C8H6Cl2O-H]+ 186.971195 0(2.11) O=CC1=CC=C(Cl)C(=C1Cl)C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  71.0601 26.4 76
  77.0384 91.5 263
  79.0539 127.2 366
  91.054 27.3 79
  103.0539 102.1 294
  105.0692 347.5 999
  119.0491 35.2 101
  139.0498 81.6 235
  157.0604 26.0 75
  158.976 25.5 73
  186.9708 28.5 82
//