ACCESSION: MSBNK-MSSJ-MSJ01516
RECORD_TITLE: Estazolam; LC-ESI-QQ; MS; ESI; POSITIVE
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_Revised.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$NAME: Estazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₁ClN₄
CH$EXACT_MASS: 294.06721
CH$SMILES: C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C16H11ClN4/c17-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)18-9-15-20-19-10-21(14)15/h1-8,10H,9H2
CH$LINK: CAS 29975-16-4
CH$LINK: CHEMSPIDER 3146
CH$LINK: INCHIKEY CDCHDCWJMGXXRH-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3261

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoro, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 8.765 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 295.07449
MS$FOCUSED_ION: ION_TYPE [M+H]+

PK$SPLASH: splash10-0002-0090000000-59eb6bde31b6703ff240
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  295 4185035 999
  296 713342 170
  297 1419646 339
  298 259776 62
  317 89206 21
  333 116427 28
  335 55958 13
//