ACCESSION: MSBNK-MSSJ-MSJ01558
RECORD_TITLE: Quazepam; LC-ESI-QQ; MS; ESI; NEGATIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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

PK$SPLASH: splash10-000i-0019000000-43fd45b26c4bf2a43d09
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  101 7624 10
  113 7809 10
  141 9574 13
  165 14221 19
  179 8575 11
  185 7874 10
  221 7701 10
  244 121345 161
  246 37466 50
  265 45873 61
  275 8053 11
  293 10008 13
  297 19709 26
  301 7608 10
  309 8470 11
  313 29685 39
  314 13403 18
  325 7923 11
  345 10994 15
  367 8700 12
  375 11370 15
  377 10044 13
  385 751201 999
  386 157288 209
  387 264644 352
  388 58621 78
  389 12737 17
  449 24831 33
  450 7761 10
  451 11637 15
  459 13231 18
//