ACCESSION: MSBNK-MSSJ-MSJ01609
RECORD_TITLE: Chlordiazepoxide; 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 20230324-3.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$NAME: Chlordiazepoxide
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₄ClN₃O
CH$EXACT_MASS: 299.08252
CH$SMILES: CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O
CH$IUPAC: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3
CH$LINK: CAS 58-25-3
CH$LINK: CHEMSPIDER 10248513
CH$LINK: INCHIKEY BUCORZSTKDOEKQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2712

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 9.393 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 300.08981
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-2390000000-e6833172faf0695e4c2c
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  57 61479 499
  77 4437 36
  89 10092 82
  111 6432 52
  117 2041 17
  124 9046 73
  136 2479 20
  138 2911 24
  151 3293 27
  152 2772 23
  163 15987 130
  165 25957 211
  180 2175 18
  190 3448 28
  192 35486 288
  199 2558 21
  203 3554 29
  205 2343 19
  206 6812 55
  214 3231 26
  216 9083 74
  218 5470 44
  219 5593 45
  220 4302 35
  224 3637 30
  227 123027 999
  231 1489 12
  232 1887 15
  238 4726 38
  241 13983 114
  246 5052 41
  247 16155 131
  248 1336 11
  251 5279 43
  252 11961 97
  253 3663 30
  254 3604 29
  255 6434 52
  265 3151 26
  267 5014 41
  269 6796 55
  282 13774 112
//