MassBank Record: MSBNK-MSSJ-MSJ01571
ACCESSION: MSBNK-MSSJ-MSJ01571
RECORD_TITLE: Cloxazolam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CE 10 V; [M-H]-
DATE: 2023.03.24
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230324.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.
CH$NAME: Cloxazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H14Cl2N2O2
CH$EXACT_MASS: 348.04323
CH$SMILES: C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
CH$LINK: CAS
24166-13-0
CH$LINK: CHEMSPIDER
2714
CH$LINK: INCHIKEY
ZIXNZOBDFKSQTC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2816
AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.919 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 347.03540
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00l2-0039000000-75b57d924175d76b48b1
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
152 1432 29
161 715 15
178 749 15
238 1938 40
275 749 15
281 26262 540
301 584 12
317 36715 755
347 48561 999
//