ACCESSION: MSBNK-MSSJ-MSJ02940
RECORD_TITLE: Oxaziclomefone; 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$NAME: Oxaziclomefone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 376.086561
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0bu0-1900000000-1ccf2ec33d002cb3c834
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  30.0336 29 [CH5N-H]+ 30.033825 0(7.48) NC True
  55.0176 365 [C3H6O-3H]+ 55.017843 0(4.41) OC(=C)C True
  91.054 103 [C7H8-H]+ 91.054226 0(2.48) C=1C=CC(=CC1)C True
  105.0695 200 [C8H8+H]+ 105.069876 0(3.58) C=CC=1C=CC=CC1 True
  115.054 280 [C9H10-3H]+ 115.054223 0(1.94) C=1C=CC(=CC1)C=CC True
  130.065 65 [C9H13N-5H]+ 130.065124 0(0.95) NC(C=1C=CC=CC1)(C)C True
  133.0643 951 [C9H10O-H]+ 133.064792 0(3.7) OC(=CC=1C=CC=CC1)C True
  158.9759 622 [C7H6Cl2-H]+ 158.976276 0(2.37) ClC=1C=C(Cl)C=C(C1)C True
  161.0591 999 [C10H10O2-H]+ 161.059711 0.001(3.79) O=CC(C=1C=CC=CC1)=C(O)C True
  187.0075 96 [C9H10Cl2-H]+ 187.007587 0(0.47) ClC=1C=C(Cl)C=C(C1)C(C)C True
  190.0859 317 [C11H11NO2+H]+ 190.086256 0(1.87) O=C1NCOC(=C1C=2C=CC=CC2)C True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  30.0336 8.4 29
  55.0176 107.5 365
  91.054 30.5 103
  105.0695 58.9 200
  115.054 82.6 280
  130.065 19.3 65
  133.0643 280.2 951
  158.9759 183.2 622
  161.0591 294.4 999
  187.0075 28.3 96
  190.0859 93.5 317
//