ACCESSION: MSBNK-MSSJ-MSJ01705
RECORD_TITLE: Nordiazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
DATE: 2023.03.27
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 20230327-3.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$NAME: Nordiazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₁ClN₂O
CH$EXACT_MASS: 270.055983
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)
CH$LINK: CAS 1088-11-5
CH$LINK: CHEMSPIDER 2890
CH$LINK: INCHIKEY AKPLHCDWDRPJGD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2997

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: FRAGMENTATION_MODE CID
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$CHROMATOGRAPHY: RETENTION_TIME 9.417 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 271.06326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0f96-3910000000-1b435ddc460f478eb58e
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  28.3 3055 37
  30.3 1059 13
  41.2 1769 22
  51.2 4811 59
  63.3 1979 24
  65.2 22291 272
  73.1 1360 17
  75.2 7041 86
  76.1 2837 35
  77.2 81984 999
  78.3 15622 190
  79.4 1357 17
  88.2 1702 21
  89.3 18911 230
  90.1 5199 63
  91.2 80882 986
  99.1 1446 18
  100.1 1806 22
  101.2 925 11
  102.2 25636 312
  103.2 22543 275
  104.2 75813 924
  105.2 38864 474
  111.1 21368 260
  112.2 3489 43
  113.2 11119 135
  114.1 7017 86
  116.2 12353 151
  117.2 7205 88
  123.1 3609 44
  124.0 5332 65
  127.2 15827 193
  129.2 16842 205
  130.2 14501 177
  133.1 974 12
  136.1 4977 61
  137.0 1874 23
  138.2 21307 260
  140.1 42707 520
  150.0 2488 30
  151.2 11033 134
  152.2 7821 95
  153.3 1919 23
  154.0 2945 36
  156.0 1311 16
  158.0 4975 61
  163.1 12859 157
  164.2 14604 178
  165.1 44554 543
  166.2 1890 23
  167.2 1239 15
  176.0 1360 17
  178.2 5777 70
  179.2 13531 165
  180.1 39604 483
  181.3 2551 31
  190.1 30348 370
  191.1 10601 129
  192.0 7079 86
  193.2 3007 37
  199.2 2733 33
  200.0 1239 15
  201.1 1625 20
  206.2 17898 218
  207.2 12657 154
  208.1 12276 150
  213.9 3167 39
  215.0 1360 17
  216.2 1059 13
  217.1 2519 31
  219.1 984 12
  225.5 1662 20
  241.1 5038 61
  242.0 1360 17
  271.5 2700 33
//