ACCESSION: MSBNK-MSSJ-MSJ01519
RECORD_TITLE: Estazolam; 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_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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 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$SPLASH: splash10-014i-0190000000-ca501ab04ff4b51fb683
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  111 5489 24
  129 3865 17
  131 4107 18
  138 15822 68
  153 2482 11
  157 3418 15
  163 2528 11
  165 19185 83
  177 2750 12
  190 6407 28
  191 3176 14
  192 10011 43
  204 2335 10
  205 62370 268
  216 2861 12
  227 3215 14
  231 3191 14
  232 2405 10
  239 6793 29
  240 16219 70
  241 9311 40
  260 4977 21
  267 232235 999
  295 17864 77
//