ACCESSION: MSBNK-MSSJ-MSJ01686
RECORD_TITLE: Fludiazepam; 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$NAME: Fludiazepam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.408 min
AC$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$SPLASH: splash10-0ik9-1970000000-7dd3586c48f6501ceeb2
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  30.3 2964 10
  42.4 3027 11
  58.3 34274 120
  77.2 7829 27
  89.2 8070 28
  90.2 9671 34
  91.2 32786 115
  95.2 9568 34
  99.2 5805 20
  102.2 13736 48
  105.2 3309 12
  109.2 50125 176
  111.2 8802 31
  113.2 11862 42
  114.1 3992 14
  116.2 3406 12
  117.2 59379 208
  118.2 35564 125
  119.2 31181 109
  122.2 10701 38
  123.2 17872 63
  124.2 4031 14
  125.1 63117 221
  126.1 7973 28
  131.2 6463 23
  134.2 14631 51
  138.1 7997 28
  139.2 13215 46
  140.2 5510 19
  143.2 11432 40
  144.3 3401 12
  145.2 4490 16
  147.2 16034 56
  150.0 12042 42
  152.1 15184 53
  154.1 162324 569
  163.1 10150 36
  164.1 10090 35
  165.1 13214 46
  167.2 10019 35
  172.1 6065 21
  177.2 13030 46
  179.1 8461 30
  180.2 14086 49
  182.0 2858 10
  183.1 24348 85
  184.3 2897 10
  190.1 8437 30
  191.1 3280 12
  196.1 4457 16
  198.2 17919 63
  199.1 3093 11
  205.2 28336 99
  208.2 3064 11
  209.1 4827 17
  211.1 284910 999
  212.2 15089 53
  214.2 11363 40
  217.1 2856 10
  219.2 15346 54
  220.2 5438 19
  221.3 4109 14
  222.3 5383 19
  224.1 19943 70
  225.2 28234 99
  228.2 3294 12
  234.1 8557 30
  238.1 3376 12
  239.1 16354 57
  240.2 50540 177
  245.1 12047 42
  246.1 6306 22
  259.2 57921 203
  273.1 9410 33
  275.1 4386 15
  303.2 8214 29
//