ACCESSION: MSBNK-MSSJ-MSJ02939
RECORD_TITLE: Oxaziclomefone; LC-ESI-QTOF; MS2; [M+H]+; CID; CE 40V
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-03ec-0900000000-82777757b7333c7531f9
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  55.0177 130 [C3H6O-3H]+ 55.017843 0(2.59) OC(=C)C True
  105.0698 66 [C8H8+H]+ 105.069876 0(0.72) C=CC=1C=CC=CC1 True
  115.0543 111 [C9H10-3H]+ 115.054223 0(0.67) C=1C=CC(=CC1)C=CC True
  133.0645 745 [C9H10O-H]+ 133.064792 0(2.2) OC(=CC=1C=CC=CC1)C True
  158.9763 291 [C7H6Cl2-H]+ 158.976276 0(0.15) ClC=1C=C(Cl)C=C(C1)C True
  161.0593 999 [C10H10O2-H]+ 161.059711 0(2.55) O=CC(C=1C=CC=CC1)=C(O)C True
  187.0077 194 [C9H10Cl2-H]+ 187.007587 0(0.6) ClC=1C=C(Cl)C=C(C1)C(C)C True
  190.0859 881 [C11H11NO2+H]+ 190.086256 0(1.87) O=C1NCOC(=C1C=2C=CC=CC2)C True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  55.0177 56.6 130
  105.0698 28.7 66
  115.0543 48.4 111
  133.0645 324.1 745
  158.9763 126.7 291
  161.0593 434.6 999
  187.0077 84.4 194
  190.0859 383.1 881
//