ACCESSION: MSBNK-MSSJ-MSJ01687
RECORD_TITLE: Fludiazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-02wc-3940000000-ecbd457ac8772526a15e
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  30.4 5975 63
  42.3 3574 38
  48.1 1531 16
  51.3 1316 14
  58.3 20321 214
  63.3 1461 15
  65.2 3588 38
  75.3 4411 46
  77.3 17368 183
  78.3 3588 38
  80.1 1864 20
  83.2 4293 45
  89.2 42911 451
  90.3 49471 520
  91.2 39693 417
  95.2 17028 179
  97.4 2058 22
  99.2 8163 86
  102.2 11664 123
  103.3 3336 35
  104.2 11247 118
  105.2 4432 47
  107.1 3172 33
  109.2 34004 357
  111.2 7289 77
  113.0 3501 37
  114.1 6508 68
  115.2 3617 38
  116.3 8445 89
  117.2 58424 614
  118.2 37259 392
  119.2 20987 221
  122.1 4635 49
  123.1 10529 111
  124.1 1248 13
  125.1 51951 546
  126.3 4232 44
  127.2 2167 23
  128.2 2968 31
  131.8 4243 45
  133.1 1113 12
  134.1 6453 68
  135.2 1385 15
  136.1 13346 140
  137.2 4900 51
  138.2 18963 199
  139.2 4418 46
  140.2 4872 51
  143.2 15596 164
  144.0 1531 16
  147.1 7514 79
  150.2 8551 90
  151.0 2819 30
  152.2 8140 86
  153.1 2953 31
  154.1 36954 388
  162.1 3077 32
  163.1 24688 259
  164.1 19124 201
  165.2 8901 94
  167.1 1496 16
  170.1 2718 29
  170.9 1646 17
  172.9 1394 15
  176.1 3140 33
  177.1 11828 124
  178.2 6651 70
  179.1 8553 90
  179.9 2830 30
  182.1 5286 56
  183.1 54865 577
  184.2 4678 49
  185.1 2784 29
  190.2 9394 99
  190.9 2275 24
  192.1 2014 21
  192.9 2110 22
  195.2 2023 21
  196.1 1766 19
  197.2 1440 15
  198.2 18209 191
  199.2 2092 22
  202.2 2939 31
  202.9 1145 12
  205.1 35074 369
  206.1 2837 30
  208.1 3290 35
  209.1 6107 64
  211.1 95069 999
  212.1 11390 120
  213.1 1046 11
  214.3 3185 33
  216.7 1147 12
  218.1 2440 26
  219.1 5011 53
  220.2 2679 28
  222.2 7573 80
  223.2 6866 72
  224.1 14537 153
  225.1 7181 75
  226.0 1513 16
  231.3 1968 21
  234.0 1742 18
  237.3 1530 16
  238.1 2171 23
  239.2 13547 142
  240.2 8577 90
  241.0 1455 15
  245.1 3577 38
  246.1 4251 45
  247.7 1531 16
  253.1 2298 24
  257.2 6167 65
  259.0 21377 225
  260.3 1531 16
  273.5 1531 16
  287.1 1147 12
  303.2 2965 31
//