ACCESSION: MSBNK-MSSJ-MSJ01545
RECORD_TITLE: Oxazolam; 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$NAME: Oxazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₁₇ClN₂O₂
CH$EXACT_MASS: 328.09785
CH$SMILES: CC1CN2CC(=O)NC3=C(C2(O1)C4=CC=CC=C4)C=C(C=C3)Cl
CH$IUPAC: InChI=1S/C18H17ClN2O2/c1-12-10-21-11-17(22)20-16-8-7-14(19)9-15(16)18(21,23-12)13-5-3-2-4-6-13/h2-9,12H,10-11H2,1H3,(H,20,22)
CH$LINK: CAS 24143-17-7
CH$LINK: CHEMSPIDER 4456
CH$LINK: INCHIKEY VCCZBYPHZRWKFY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4617

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 10.122, 10.197 min (broad two peaks)
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 329.10513
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-4930000000-53290f2619855d20bbb6
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  30 245 11
  31 3337 148
  39 1648 73
  41 9032 401
  42 2792 124
  43 980 44
  52 245 11
  54 979 43
  59 11265 500
  63 245 11
  65 1421 63
  70 10382 461
  76 245 11
  77 4710 209
  79 381 17
  89 1180 52
  90 1137 50
  91 11507 511
  99 856 38
  102 1618 72
  103 935 42
  104 5517 245
  105 3707 165
  106 410 18
  110 245 11
  111 1497 66
  113 5798 257
  114 489 22
  116 5666 252
  117 2167 96
  118 1698 75
  123 489 22
  124 980 44
  125 245 11
  126 701 31
  127 446 20
  129 489 22
  130 2296 102
  131 1170 52
  133 799 35
  137 1149 51
  138 4259 189
  140 22503 999
  143 489 22
  144 489 22
  149 486 22
  150 610 27
  151 1867 83
  152 1238 55
  154 1873 83
  156 489 22
  158 489 22
  163 1894 84
  165 14317 636
  166 4263 189
  168 245 11
  178 366 16
  180 2720 121
  181 245 11
  187 980 44
  190 4095 182
  191 2482 110
  193 5761 256
  198 980 44
  199 1121 50
  203 861 38
  205 943 42
  207 3024 134
  208 6853 304
  214 2308 102
  217 1927 86
  218 1245 55
  221 603 27
  226 3091 137
  227 1471 65
  238 489 22
  239 245 11
  241 5833 259
  242 1469 65
  252 658 29
  254 489 22
  270 2809 125
  271 2981 132
  281 1471 65
  329 489 22
//