ACCESSION: MSBNK-MSSJ-MSJ01652
RECORD_TITLE: Nitrazepam; LC-ESI-QQ; MS2; ESI; NEGATIVE; 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 20230327-1-1_Revised.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$NAME: Nitrazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₁N₃O₃
CH$EXACT_MASS: 281.08003
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
CH$LINK: CAS 146-22-5
CH$LINK: CHEMSPIDER 4350
CH$LINK: INCHIKEY KJONHKAYOJNZEC-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4506

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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 8.592 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 280.07275
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014i-2910000000-e8de78efaacf42a267e4
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.2 7376 31
  42.1 18829 78
  46.2 94230 391
  50.2 2476 10
  64.0 3543 15
  90.1 4758 20
  101.1 32922 137
  115.1 21786 90
  117.1 2865 12
  117.9 3645 15
  124.8 4805 20
  127.1 2976 12
  140.7 10098 42
  164.1 10112 42
  166.1 240775 999
  177.3 3151 13
  194.0 65039 270
  195.0 7435 31
  203.1 6490 27
  204.4 3819 16
  205.9 19354 80
  207.3 5057 21
  218.7 3458 14
  221.9 34374 143
  251.7 10838 45
//