ACCESSION: MSBNK-MSSJ-MSJ01685
RECORD_TITLE: Fludiazepam; 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$NAME: Fludiazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₂ClFN₂O
CH$EXACT_MASS: 302.062211
CH$SMILES: CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
CH$IUPAC: InChI=1S/C16H12ClFN2O/c1-20-14-7-6-10(17)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)18/h2-8H,9H2,1H3
CH$LINK: CAS 3900-31-0
CH$LINK: CHEMSPIDER 3252
CH$LINK: INCHIKEY ROYOYTLGDLIGBX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3369

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$CHROMATOGRAPHY: RETENTION_TIME 9.408 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 303.069488
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0w29-0692000000-c94b3b5fab0acecdd297
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  30.3 6119 20
  58.2 20820 69
  91.3 4052 13
  109.2 26220 87
  116.2 8187 27
  117.2 29589 98
  118.3 11525 38
  119.3 4697 15
  122.1 10592 35
  123.2 34621 114
  125.1 15410 51
  127.1 3321 11
  134.2 10593 35
  139.1 3441 11
  140.1 10152 33
  143.2 5776 19
  144.2 3210 11
  147.2 12523 41
  150.1 5407 18
  152.1 6088 20
  154.2 247248 816
  164.2 3222 11
  165.1 3673 12
  167.1 28878 95
  172.2 12531 41
  177.2 8376 28
  179.2 14259 47
  180.1 35549 117
  182.2 20603 68
  199.3 3381 11
  205.2 6290 21
  209.1 5849 19
  211.2 302751 999
  212.2 3224 11
  214.0 7045 23
  219.2 10408 34
  220.1 11462 38
  221.2 3411 11
  224.2 4594 15
  225.2 9345 31
  226.2 3937 13
  234.2 10869 36
  239.2 27630 91
  240.2 153387 506
  245.2 30119 99
  246.1 58592 193
  248.3 10942 36
  258.1 4042 13
  259.1 51782 171
  260.2 3087 10
  268.1 4881 16
  273.2 37120 122
  274.1 9327 31
  275.2 43674 144
  303.2 211949 699
//