ACCESSION: MSBNK-MSSJ-MSJ01710
RECORD_TITLE: Nordiazepam; 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 20230327-3.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 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$CHROMATOGRAPHY: RETENTION_TIME 9.417 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 269.048706
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000f-4090000000-7c28c0016efc88098a5d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  35.1 42095 711
  42.0 1564 26
  111.0 685 12
  203.5 2058 35
  205.0 14050 237
  206.1 4106 69
  241.0 59155 999
  242.1 2154 36
  265.7 1020 17
  267.8 952 16
  268.8 1439 24
  269.5 985 17
//