MassBank Record: MSBNK-MSSJ-MSJ01568
ACCESSION: MSBNK-MSSJ-MSJ01568
RECORD_TITLE: Cloxazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 40 V; [M+H]+
DATE: 2023.03.24
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 20230324.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$NAME: Cloxazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C17H14Cl2N2O2
CH$EXACT_MASS: 348.04323
CH$SMILES: C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C17H14Cl2N2O2/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21(7-8-23-17)10-16(22)20-15/h1-6,9H,7-8,10H2,(H,20,22)
CH$LINK: CAS
24166-13-0
CH$LINK: CHEMSPIDER
2714
CH$LINK: INCHIKEY
ZIXNZOBDFKSQTC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2816
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
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 9.919 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 349.05050
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0950000000-fb4ae2a7220b8cc3c9bd
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
28.5 749 14
29.4 715 13
43.5 749 14
44.5 1430 26
45.5 3246 59
101 1500 27
105 3471 63
110 749 14
111 2936 54
112 749 14
113 2148 39
117 2017 37
123 1596 29
125 7652 140
127 749 14
129 1500 27
130 1366 25
133 3762 69
138 5002 91
140 54717 999
141 683 12
142 749 14
150 8514 155
158 3185 58
163 1432 26
165 14671 268
166 3701 68
178 4350 79
179 1464 27
190 3524 64
192 1657 30
193 2333 43
205 2049 37
206 11967 218
207 3616 66
213 2509 46
214 3224 59
217 749 14
224 1074 20
225 1124 21
227 9223 168
228 13446 245
238 749 14
241 12822 234
242 10221 187
248 1124 21
250 1432 26
251 749 14
252 2352 43
255 1500 27
260 1500 27
269 748 14
270 749 14
275 2860 52
276 2667 49
305 13295 243
349 1500 27
//