ACCESSION: MSBNK-MSSJ-MSJ01674
RECORD_TITLE: Flunitrazepam; 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 20230327-3.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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.703 min
AC$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$SPLASH: splash10-029i-0590000000-442e75a334d0ea3b3680
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  58.3 3186 15
  65.2 2638 13
  80.0 2470 12
  90.2 10955 52
  91.3 4539 22
  104.3 5259 25
  107.1 4049 19
  109.3 11226 54
  116.2 7578 36
  117.2 5600 27
  118.2 39195 188
  119.2 54708 262
  122.2 4169 20
  123.2 10771 52
  132.3 7424 36
  134.0 4071 20
  143.2 8006 38
  144.2 4410 21
  145.1 4724 23
  147.2 17257 83
  164.1 5192 25
  165.1 17700 85
  166.0 5070 24
  170.1 21109 101
  171.0 2857 14
  174.3 3310 16
  177.2 3240 16
  182.2 5829 28
  183.1 60124 288
  184.1 7969 38
  185.2 6362 30
  186.0 2773 13
  190.1 9718 47
  191.1 4786 23
  192.1 15802 76
  193.1 5394 26
  194.2 4357 21
  195.3 3157 15
  197.1 31563 151
  198.1 58614 281
  199.0 3862 19
  200.2 2964 14
  201.1 2984 14
  203.2 2252 11
  205.1 31405 150
  206.0 2417 12
  210.2 32758 157
  211.1 76186 365
  212.2 60874 292
  213.1 11474 55
  219.2 28404 136
  220.2 4876 23
  221.2 29806 143
  222.2 31775 152
  223.2 16138 77
  224.1 15948 76
  225.1 17234 83
  227.1 12389 59
  237.2 6996 34
  239.2 208484 999
  240.2 22981 110
  268.2 102195 490
  270.2 4201 20
  313.9 4419 21
//