MassBank Record: MSBNK-MSSJ-MSJ02941
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
//