ACCESSION: MSBNK-MSSJ-MSJ01569
RECORD_TITLE: Cloxazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0006-1960000000-200a6b6afa1dfff4e1e0
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  28 715 17
  30 749 18
  45 2666 65
  56 2501 61
  75 749 18
  77 3971 96
  90 749 18
  98 1500 36
  99 1500 36
  100 2736 66
  102 1309 32
  103 2188 53
  104 3150 76
  105 6536 159
  111 3454 84
  113 4274 104
  114 749 18
  123 7072 172
  125 4020 98
  129 2000 49
  130 878 21
  132 749 18
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  137 1107 27
  138 2374 58
  140 41184 999
  142 749 18
  150 7452 181
  151 749 18
  152 878 21
  158 2375 58
  163 2864 69
  164 1191 29
  165 6338 154
  166 4640 113
  177 749 18
  178 1750 42
  179 3139 76
  180 2252 55
  190 1759 43
  191 749 18
  192 924 22
  193 3515 85
  204 1583 38
  206 19566 475
  207 2808 68
  213 1708 41
  214 7469 181
  215 2252 55
  224 2150 52
  224.7 2248 55
  225 683 17
  226 747 18
  227 1325 32
  228 9973 242
  235 749 18
  237 749 18
  240 2586 63
  241 17228 418
  242 4332 105
  251 560 14
  252 1850 45
  253 2594 63
  254 749 18
  260 749 18
  275 3600 87
  276 1500 36
  305 2966 72
//