MassBank Record: MSBNK-MSSJ-MSJ01727
ACCESSION: MSBNK-MSSJ-MSJ01727
RECORD_TITLE: Mexazolam; LC-ESI-QQ; MS2; ESI; NEGATIVE; 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 NEGATIVE
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 361.051599
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0f79-3490000000-4f0bd9ad98cbb5a2a3df
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
35.2 28571 999
42.1 1034 36
75.1 437 15
83.9 874 31
110.9 3862 135
116.0 1529 53
121.0 874 31
126.2 1025 36
136.0 2969 104
140.5 437 15
141.2 874 31
142.2 835 29
145.0 437 15
149.9 871 30
152.0 12104 423
154.0 874 31
163.9 349 12
165.0 1856 65
166.1 668 23
177.0 6943 243
178.2 654 23
180.6 848 30
191.0 1428 50
192.0 2194 77
193.0 3011 105
194.1 437 15
209.1 2624 92
219.2 874 31
224.9 874 31
226.1 4864 170
231.1 1389 49
238.2 4967 174
239.0 874 31
241.6 874 31
244.1 1428 50
249.1 1671 58
252.1 15990 559
253.0 7032 246
259.8 2509 88
265.0 3727 130
266.9 1750 61
273.9 4947 173
275.1 1174 41
277.0 437 15
277.8 437 15
289.0 16999 594
292.9 868 30
294.9 6155 215
313.3 874 31
329.2 1767 62
330.6 3430 120
360.4 874 31
//