ACCESSION: MSBNK-MSSJ-MSJ01673
RECORD_TITLE: Flunitrazepam; 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 20230327-3.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$NAME: Flunitrazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₂FN₃O₃
CH$EXACT_MASS: 313.086258
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
CH$IUPAC: InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
CH$LINK: CAS 1622-62-4
CH$LINK: CHEMSPIDER 3263
CH$LINK: INCHIKEY PPTYJKAXVCCBDU-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3380

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$CHROMATOGRAPHY: RETENTION_TIME 8.703 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 314.093535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0190000000-896badd68ec82bf09038
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  118.3 9787 16
  119.2 25455 43
  123.2 9250 15
  145.1 6553 11
  147.2 10823 18
  165.2 12858 22
  183.2 13810 23
  191.1 6329 11
  197.2 18801 31
  198.1 11765 20
  199.1 8118 14
  205.2 11116 19
  210.1 41758 70
  211.1 66618 111
  212.2 24828 42
  213.2 13677 23
  219.3 9943 17
  221.2 15872 27
  222.2 7839 13
  224.2 8483 14
  225.2 11688 20
  227.2 19674 33
  228.2 7699 13
  238.2 9609 16
  239.2 157601 264
  240.2 77276 129
  257.2 9897 17
  268.2 596878 999
  270.2 12423 21
  286.1 14296 24
  314.2 109392 183
//