ACCESSION: MSBNK-MSSJ-MSJ01543
RECORD_TITLE: Oxazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-00di-3690000000-5ed2d8fe7e97e44570b1
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  28 914 10
  39 980 11
  41 2581 29
  42 4023 45
  59 15818 177
  70 16682 186
  88 1149 13
  91 5999 67
  104 3075 34
  105 5795 65
  106 1892 21
  116 4089 46
  117 1224 14
  118 2856 32
  121 957 11
  133 1757 20
  138 957 11
  140 39168 438
  144 3039 34
  158 2085 23
  164 1468 16
  165 16330 182
  166 3951 44
  168 1318 15
  181 1786 20
  190 980 11
  193 5512 62
  206 980 11
  208 16195 181
  216 1818 20
  217 1280 14
  218 1504 17
  220 1203 13
  226 4698 53
  227 936 10
  238 1254 14
  242 2768 31
  243 5658 63
  253 4552 51
  254 2635 29
  256 936 10
  271 89396 999
  272 1831 20
  285 2064 23
  329 4692 52
//