ACCESSION: MSBNK-MSSJ-MSJ01521
RECORD_TITLE: Estazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0a4i-0890000000-a30626116657d51926e1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  75 1336 11
  77 7985 69
  89 4130 36
  91 2079 18
  102 4313 37
  103 2404 21
  104 2234 19
  111 25567 220
  116 1297 11
  127 2032 17
  128 2056 18
  129 8437 73
  136 3074 26
  138 6614 57
  151 19845 171
  152 9348 80
  153 2480 21
  157 1810 16
  163 7797 67
  164 1759 15
  165 3447 30
  176 3509 30
  177 7792 67
  178 4690 40
  188 2207 19
  189 1445 12
  190 9752 84
  203 3881 33
  205 116086 999
  227 1422 12
  231 3764 32
  239 10286 89
  240 6958 60
  241 1311 11
  267 5117 44
  295 1819 16
//