ACCESSION: MSBNK-MSSJ-MSJ01555
RECORD_TITLE: Quazepam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 30 V; [M+H]+
DATE: 2023.03.24
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 20230324.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$NAME: Quazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₁ClF₄N₂S
CH$EXACT_MASS: 386.02675
CH$SMILES: C1C(=S)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CC(F)(F)F
CH$IUPAC: InChI=1S/C17H11ClF4N2S/c18-10-5-6-14-12(7-10)16(11-3-1-2-4-13(11)19)23-8-15(25)24(14)9-17(20,21)22/h1-7H,8-9H2
CH$LINK: CAS 36735-22-5
CH$LINK: CHEMSPIDER 4825
CH$LINK: INCHIKEY IKMPWMZBZSAONZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4999

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

MS$FOCUSED_ION: PRECURSOR_M/Z 387.03403
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0w29-0029000000-aaed504903d6beb2321c
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  111 1256 20
  112 1771 29
  122 627 10
  154 1228 20
  164 2532 41
  170 900 15
  183 1199 19
  192 1256 20
  208 1256 20
  211 1499 24
  223 627 10
  224 1256 20
  230 1605 26
  231 844 14
  233 1129 18
  237 1256 20
  244 1938 31
  245 627 10
  246 627 10
  257 1255 20
  258 13417 218
  259 3681 60
  263 627 10
  264 736 12
  266 1256 20
  272 1256 20
  273 906 15
  274 1402 23
  276 1946 32
  278 2494 41
  285 4699 76
  293 3899 63
  303 4942 80
  304 28232 459
  313 50095 814
  327 627 10
  341 1896 31
  342 627 10
  354 61492 999
  385 627 10
  387 33509 544
//