MassBank Record: MSBNK-MSSJ-MSJ01721
ACCESSION: MSBNK-MSSJ-MSJ01721
RECORD_TITLE: Mexazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 V; [M+H]+
DATE: 2023.03.27
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 20230328-1.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$NAME: Mexazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C18H16Cl2N2O2
CH$EXACT_MASS: 362.058876
CH$SMILES: CC1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C18H16Cl2N2O2/c1-11-10-24-18(13-4-2-3-5-15(13)20)14-8-12(19)6-7-16(14)21-17(23)9-22(11)18/h2-8,11H,9-10H2,1H3,(H,21,23)
CH$LINK: CAS
31868-18-5
CH$LINK: CHEMSPIDER
4033
CH$LINK: INCHIKEY
ANUCDXCTICZJRH-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:4177
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.227 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 363.066153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-1329000000-f63d5f15ef04938d2bd1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
70.3 45879 172
133.1 5561 21
138.1 3355 13
139.1 2871 11
140.2 55284 208
150.3 4296 16
165.1 15209 57
166.1 16589 62
168.2 4076 15
178.1 2815 11
206.2 4038 15
227.1 5724 22
228.2 7824 29
241.2 14049 53
242.1 14817 56
252.1 6081 23
276.1 13857 52
277.1 8998 34
305.1 265966 999
//