ACCESSION: MSBNK-MSSJ-MSJ01680
RECORD_TITLE: Flutoprazepam; 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$NAME: Flutoprazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₉H₁₆ClFN₂O
CH$EXACT_MASS: 342.093511
CH$SMILES: C1CC1CN2C(=O)CN=C(C3=C2C=CC(=C3)Cl)C4=CC=CC=C4F
CH$IUPAC: InChI=1S/C19H16ClFN2O/c20-13-7-8-17-15(9-13)19(14-3-1-2-4-16(14)21)22-10-18(24)23(17)11-12-5-6-12/h1-4,7-9,12H,5-6,10-11H2
CH$LINK: CAS 25967-29-7
CH$LINK: CHEMSPIDER 3283
CH$LINK: INCHIKEY OFVXPDXXVSGEPX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3400

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$CHROMATOGRAPHY: RETENTION_TIME 10.152 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 343.100788
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002f-0980000000-3ae0486ff6d6b778b9d5
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  39.3 9307 16
  41.3 5976 10
  55.2 100317 171
  105.1 19830 34
  106.3 9791 17
  109.2 64929 111
  111.2 11302 19
  113.2 15290 26
  117.2 13776 23
  122.2 8071 14
  123.2 22735 39
  124.3 27638 47
  129.2 8535 15
  130.3 13810 24
  133.3 14548 25
  134.2 17023 29
  136.2 8530 15
  138.2 23063 39
  140.1 585969 999
  150.2 22685 39
  158.2 27240 46
  162.2 6694 11
  165.1 156153 266
  166.1 57044 97
  168.2 10443 18
  179.3 9869 17
  183.1 10248 17
  198.2 7135 12
  205.2 23633 40
  206.1 23830 41
  207.0 11447 20
  209.0 15042 26
  211.2 93316 159
  214.1 94223 161
  216.2 10276 18
  217.1 6446 11
  218.1 6708 11
  226.2 307057 523
  227.2 7390 13
  230.2 6020 10
  232.1 21892 37
  241.1 25779 44
  245.1 42809 73
  246.2 10079 17
  251.2 11652 20
  254.1 12188 21
  255.2 8363 14
  259.0 32204 55
  260.2 28711 49
  261.2 10289 18
  271.3 8410 14
  289.1 253666 432
//