MassBank Record: MSBNK-MSSJ-MSJ01722
ACCESSION: MSBNK-MSSJ-MSJ01722
RECORD_TITLE: Mexazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; 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 POSITIVE
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 363.066153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-2962000000-02fe5978d1db44940759
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
30.3 1567 17
31.3 1538 16
41.4 1560 17
42.3 6304 67
56.2 1313 14
59.1 1195 13
70.3 33101 351
88.2 1494 16
105.3 3448 37
113.2 3118 33
117.0 1832 19
125.2 9729 103
126.1 2420 26
133.2 9079 96
136.3 983 10
138.2 8059 85
140.1 94166 999
150.0 15524 165
158.2 4608 49
165.1 31623 335
166.1 16527 175
168.1 1907 20
178.0 5967 63
179.1 1552 16
193.0 2625 28
205.2 2957 31
206.2 15797 168
207.0 6795 72
214.2 10895 116
227.1 13216 140
228.1 15479 164
235.0 2274 24
238.1 1313 14
241.2 26440 280
242.2 30757 326
248.1 1881 20
252.1 5273 56
261.1 1450 15
270.4 1652 18
275.1 2407 26
276.2 7504 80
277.2 2270 24
305.1 47944 509
//