ACCESSION: MSBNK-MSSJ-MSJ01610
RECORD_TITLE: Chlordiazepoxide; 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 20230324-3.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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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 9.393 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$SPLASH: splash10-0ar9-5960000000-c4edc426c36bb61e2201
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  30 1089 19
  51 1039 18
  57 47513 838
  65 779 14
  77 8898 157
  89 37975 670
  90 3237 57
  93 731 13
  95 1361 24
  100 2022 36
  102 1336 24
  104 4184 74
  105 1511 27
  111 4847 85
  117 2152 38
  124 16218 286
  129 1089 19
  136 10454 184
  138 2534 45
  143 1089 19
  150 1064 19
  151 638 11
  152 3449 61
  163 6289 111
  164 1392 25
  165 56646 999
  177 731 13
  178 1766 31
  179 1321 23
  187 1089 19
  188 1053 19
  189 1246 22
  190 8738 154
  191 10363 183
  192 16239 286
  193 1089 19
  199 830 15
  202 1919 34
  203 5634 99
  205 10035 177
  206 3746 66
  211 1089 19
  213 1089 19
  214 1087 19
  215 1418 25
  216 5847 103
  217 3992 70
  218 8733 154
  219 2286 40
  220 1548 27
  224 3216 57
  227 21969 387
  230 1464 26
  231 1089 19
  232 3309 58
  238 2222 39
  240 3150 56
  241 4748 84
  245 1089 19
  246 6569 116
  247 3518 62
  252 6824 120
  253 2337 41
  254 1086 19
  266 2354 42
  267 4280 75
  277 816 14
  282 1627 29
  283 638 11
//