MassBank Record: MSBNK-MSSJ-MSJ01728
ACCESSION: MSBNK-MSSJ-MSJ01728
RECORD_TITLE: Mexazolam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 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 361.051599
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-7940000000-9db139ef1617e24bcc78
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
35.2 19503 999
42.2 2441 125
44.3 874 45
66.0 1750 90
75.1 692 35
91.2 874 45
92.2 874 45
98.1 699 36
110.9 1707 87
116.0 874 45
126.0 437 22
129.9 437 22
136.0 3264 167
141.0 437 22
149.9 3666 188
152.0 1992 102
155.1 437 22
164.9 4894 251
165.8 1654 85
176.9 1965 101
188.1 437 22
189.0 437 22
191.0 6631 340
191.9 1292 66
193.0 1988 102
208.0 874 45
215.2 874 45
217.5 437 22
224.2 437 22
238.0 1253 64
249.9 1311 67
251.3 654 33
252.1 3958 203
253.3 654 33
259.1 871 45
259.9 680 35
265.1 2635 135
266.1 874 45
267.0 437 22
273.8 437 22
287.4 437 22
288.6 437 22
//