ACCESSION: MSBNK-MSSJ-MSJ02938
RECORD_TITLE: Oxaziclomefone; 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$NAME: Oxaziclomefone
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 376.086561
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01ox-0900000000-7b390c94d90a9865d32b
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  133.0646 376 [C9H10O-H]+ 133.064792 0(1.44) OC(=CC=1C=CC=CC1)C True
  158.9765 105 [C7H6Cl2-H]+ 158.976276 0(1.41) ClC=1C=C(Cl)C=C(C1)C True
  161.0593 945 [C10H10O2-H]+ 161.059711 0(2.55) O=CC(C=1C=CC=CC1)=C(O)C True
  187.0076 328 [C9H10Cl2-H]+ 187.007587 0(0.07) ClC=1C=C(Cl)C=C(C1)C(C)C True
  190.0859 999 [C11H11NO2+H]+ 190.086256 0(1.87) O=C1NCOC(=C1C=2C=CC=CC2)C True
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  133.0646 164.3 376
  158.9765 46.0 105
  161.0593 412.6 945
  187.0076 143.1 328
  190.0859 436.1 999
//