MassBank Record: MSBNK-MSSJ-MSJ01723
ACCESSION: MSBNK-MSSJ-MSJ01723
RECORD_TITLE: Mexazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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 50 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: splash10-0006-1940000000-050aa60a01cd0f012e33
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
28.4 2136 23
41.4 3395 36
42.3 4658 50
43.4 1274 14
55.4 3161 34
59.3 2507 27
64.2 1880 20
70.3 15437 165
77.2 4134 44
78.2 1313 14
89.3 1764 19
100.2 983 11
102.2 2535 27
103.1 1313 14
104.2 3625 39
105.2 6632 71
111.3 3874 42
112.2 1195 13
113.1 5284 57
117.3 2284 24
125.1 12059 129
125.9 4072 44
129.2 1394 15
130.2 4302 46
133.2 2738 29
138.2 15488 166
139.0 3710 40
140.1 93252 999
150.1 19357 207
152.2 1465 16
157.9 983 11
163.2 1253 13
165.0 18178 195
166.1 6961 75
177.1 1821 20
178.0 2820 30
179.2 9366 100
180.3 3708 40
190.3 2385 26
192.3 2420 26
205.2 10557 113
206.1 22050 236
207.2 7409 79
208.3 1523 16
214.1 17314 185
217.2 1195 13
225.1 1822 20
227.2 6926 74
228.2 11809 127
235.2 1765 19
239.0 1851 20
240.1 2448 26
241.1 16142 173
242.1 8171 88
248.1 2333 25
250.1 1195 13
252.1 2828 30
260.2 2842 30
275.2 2949 32
276.1 940 10
304.9 3653 39
//