ACCESSION: MSBNK-MSSJ-MSJ01513
RECORD_TITLE: Alprazolam; 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$NAME: Alprazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₃ClN₄
CH$EXACT_MASS: 308.08286
CH$SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
CH$LINK: CAS 28981-97-7
CH$LINK: CHEMSPIDER 2034
CH$LINK: INCHIKEY VREFGVBLTWBCJP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2118

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 8.958 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 309.09014
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0190000000-e8a04c31ebb7dab4660f
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  96 10915 16
  113 11368 16
  129 9791 14
  138 35789 52
  142 7377 11
  163 12069 17
  165 88628 128
  171 7066 10
  172 7226 10
  190 8741 13
  204 20548 30
  205 115696 168
  206 22017 32
  216 13822 20
  219 16724 24
  224 17603 25
  227 11105 16
  233 19003 28
  239 11793 17
  240 22168 32
  241 43943 64
  246 7142 10
  251 14101 20
  254 11465 17
  255 32223 47
  264 8108 12
  274 175059 254
  281 689669 999
  308 12833 19
  309 123766 179
//