ACCESSION: MSBNK-MSSJ-MSJ01544
RECORD_TITLE: Oxazolam; 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$NAME: Oxazolam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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 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$SPLASH: splash10-00kf-4940000000-1955c8c99a8116fa1e1e
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  30 467 12
  32 1742 44
  38 489 12
  41 2087 52
  42 6588 165
  54 980 25
  58 936 23
  59 14976 375
  65 489 12
  70 17000 426
  77 1382 35
  91 16565 415
  102 980 25
  103 980 25
  104 2303 58
  105 4362 109
  106 2673 67
  113 2657 67
  116 7148 179
  117 2919 73
  118 2470 62
  124 489 12
  127 2808 70
  130 1203 30
  133 1763 44
  138 3479 87
  139 975 24
  140 39879 999
  150 1800 45
  152 485 12
  153 701 18
  154 3349 84
  158 2543 64
  164 1743 44
  165 22518 564
  166 8031 201
  168 446 11
  178 489 12
  179 574 14
  180 669 17
  181 658 16
  190 1929 48
  191 5607 140
  192 1952 49
  193 6850 172
  206 712 18
  208 16477 413
  209 489 12
  214 2389 60
  217 489 12
  218 4796 120
  219 1584 40
  221 936 23
  226 4605 115
  227 1694 42
  228 489 12
  235 489 12
  237.6 489 12
  238.3 489 12
  241 5006 125
  242 5267 132
  243 2790 70
  249 1471 37
  252 980 25
  254 475 12
  265 472 12
  269 980 25
  271 9246 232
  277 489 12
  329 489 12
//