ACCESSION: MSBNK-MSSJ-MSJ01644
RECORD_TITLE: Nitrazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 282.08731
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0390000000-69611e0d53eb3cc1ae71
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  91.3 8901 29
  93.2 6176 20
  104.2 5790 19
  105.3 6360 21
  118.1 3274 11
  130.2 14826 48
  133.2 3897 13
  158.2 5474 18
  168.3 4471 15
  176.2 6995 23
  179.2 6504 21
  180.2 83897 273
  191.2 10539 34
  192.2 3296 11
  193.1 6355 21
  195.3 3629 12
  196.2 6869 22
  206.1 6611 22
  207.1 87812 286
  208.2 23613 77
  235.2 18392 60
  236.2 306859 999
  251.2 5859 19
  282.1 18540 60
//