ACCESSION: MSBNK-MSSJ-MSJ02941
RECORD_TITLE: Oxaziclomefone; 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$NAME: Oxaziclomefone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₀H₁₉Cl₂NO₂
CH$EXACT_MASS: 375.079284
CH$SMILES: CC1=C(C(=O)N(CO1)C(C)(C)C2=CC(=CC(=C2)Cl)Cl)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C20H19Cl2NO2/c1-13-18(14-7-5-4-6-8-14)19(24)23(12-25-13)20(2,3)15-9-16(21)11-17(22)10-15/h4-11H,12H2,1-3H3
CH$LINK: CAS 153197-14-9
CH$LINK: CHEMSPIDER 10469364
CH$LINK: INCHIKEY FCOHEOSCARXMMS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:15604135

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$FOCUSED_ION: PRECURSOR_M/Z 376.086561
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-2900000000-80b070f61b70734a0dac
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  30.0337 34 [CH5N-H]+ 30.033825 0(4.15) NC True
  55.0175 612 [C3H6O-3H]+ 55.017843 0(6.23) OC(=C)C True
  79.0541 66 [C6H6+H]+ 79.054228 0(1.62) C=1C=CC=CC1 True
  91.0541 176 [C7H8-H]+ 91.054226 0(1.38) C=1C=CC(=CC1)C True
  103.0541 114 [C8H8-H]+ 103.054226 0(1.22) C=CC=1C=CC=CC1 True
  105.0698 362 [C8H8+H]+ 105.069876 0(0.72) C=CC=1C=CC=CC1 True
  115.0541 449 [C9H10-3H]+ 115.054223 0(1.07) C=1C=CC(=CC1)C=CC True
  130.0651 86 [C9H13N-5H]+ 130.065124 0(0.18) NC(C=1C=CC=CC1)(C)C True
  133.0646 749 [C9H10O-H]+ 133.064792 0(1.44) OC(=CC=1C=CC=CC1)C True
  158.9762 999 [C7H6Cl2-H]+ 158.976276 0(0.48) ClC=1C=C(Cl)C=C(C1)C True
  161.0597 417 [C10H10O2-H]+ 161.059711 0(0.07) O=CC(C=1C=CC=CC1)=C(O)C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  30.0337 5.7 34
  55.0175 103.6 612
  79.0541 11.3 66
  91.0541 29.9 176
  103.0541 19.4 114
  105.0698 61.3 362
  115.0541 76.1 449
  130.0651 14.6 86
  133.0646 126.8 749
  158.9762 169.3 999
  161.0597 70.6 417
//