ACCESSION: MSBNK-MSSJ-MSJ01651
RECORD_TITLE: Nitrazepam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00r6-0960000000-2468c1b6aca91c22d78e
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  42.2 10954 34
  46.1 59339 183
  101.2 8278 25
  115.2 5223 16
  117.2 4668 14
  139.3 3593 11
  141.0 8342 26
  146.0 6390 20
  152.1 4524 14
  154.6 5719 18
  163.9 3554 11
  166.1 253206 780
  167.0 3978 12
  177.1 10007 31
  194.1 324350 999
  195.1 11076 34
  206.0 90842 280
  207.3 5633 17
  222.1 287240 885
  223.0 3502 11
  231.3 4323 13
  251.9 90516 279
  277.4 4371 13
//