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
//