ACCESSION: MSBNK-MSSJ-MSJ01520
RECORD_TITLE: Estazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 40 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_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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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 8.765 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 295.07449
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0390000000-cd1831fdac854ca22561
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  77 4937 34
  102 1838 13
  104 3385 23
  111 20766 144
  129 2717 19
  130 2079 14
  138 14138 98
  151 1935 13
  163 5627 39
  165 6523 45
  177 1463 10
  178 3913 27
  190 17607 122
  191 2227 15
  192 3329 23
  203 2297 16
  205 144447 999
  206 1810 12
  215 1581 11
  224 1632 11
  231 2190 15
  239 6098 42
  240 19931 138
  241 3049 21
  265 1486 10
  267 39716 275
//