ACCESSION: MSBNK-MSSJ-MSJ01645
RECORD_TITLE: Nitrazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 282.08731
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-053r-0940000000-709ae1076e073be3c384
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  77.2 5340 33
  90.2 3182 19
  91.2 10324 63
  93.3 1905 12
  103.1 5432 33
  104.2 16706 102
  105.2 7612 47
  106.2 2825 17
  118.4 1709 10
  129.2 7427 45
  130.1 20703 127
  131.1 3541 22
  133.3 2365 14
  151.0 3229 20
  152.1 9010 55
  153.2 11310 69
  159.1 3064 19
  164.1 3959 24
  165.2 7449 46
  166.1 1934 12
  167.1 6775 41
  168.2 6657 41
  178.0 2225 14
  179.1 9272 57
  180.2 163248 999
  190.2 36043 221
  191.2 8016 49
  192.1 9807 60
  193.2 3306 20
  194.2 5300 32
  205.3 3659 22
  206.2 18220 111
  207.2 89896 550
  208.2 9282 57
  217.3 1633 10
  235.2 13480 82
  236.2 44539 273
  250.9 1997 12
  282.1 2335 14
//