ACCESSION: MSBNK-MSSJ-MSJ01681
RECORD_TITLE: Flutoprazepam; 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$NAME: Flutoprazepam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.152 min
AC$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$SPLASH: splash10-054o-1940000000-b899ac986e03482ef74d
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  29.4 14179 39
  30.4 4857 14
  53.3 5817 16
  55.3 76343 213
  77.3 56410 157
  80.1 7350 20
  83.1 7341 20
  89.3 3743 10
  90.1 4449 12
  102.1 16564 46
  103.3 5660 16
  104.3 40846 114
  105.2 47805 133
  109.2 63770 178
  111.1 9621 27
  112.2 6306 18
  113.2 27174 76
  117.3 6699 19
  122.1 20081 56
  123.1 12083 34
  124.1 5602 16
  129.3 4084 11
  130.2 21539 60
  133.1 11207 31
  134.1 24052 67
  136.1 5821 16
  138.1 31097 87
  140.1 358800 999
  150.1 24622 69
  151.1 10655 30
  152.3 6713 19
  158.2 7399 21
  163.1 11423 32
  164.0 7677 21
  165.1 86917 242
  166.0 13612 38
  166.9 5251 15
  177.1 7174 20
  178.2 4626 13
  179.2 28776 80
  180.2 6300 18
  183.1 9789 27
  190.1 4762 13
  192.6 4109 11
  197.1 5491 15
  198.2 34111 95
  205.1 24633 69
  206.2 52136 145
  207.2 6686 19
  208.1 4234 12
  209.2 8436 23
  210.2 16003 45
  211.1 29157 81
  214.2 50834 142
  217.1 6488 18
  224.2 13973 39
  225.1 36968 103
  226.2 134804 375
  227.3 8523 24
  228.1 6437 18
  232.2 9930 28
  237.3 5533 15
  239.0 8262 23
  240.1 4682 13
  245.1 14006 39
  248.1 3673 10
  259.2 30875 86
  260.3 5075 14
  270.1 3737 10
  271.3 6308 18
  273.2 4512 13
  288.9 19713 55
//