ACCESSION: MSBNK-MSSJ-MSJ01514
RECORD_TITLE: Alprazolam; 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$NAME: Alprazolam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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 8.958 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$SPLASH: splash10-0a4i-0390000000-c00624ed89db167ed9e6
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  42 17376 37
  57 4779 10
  66 9750 21
  74 5227 11
  77 45209 96
  102 7959 17
  103 9150 19
  104 9190 20
  111 81649 174
  116 10387 22
  127 4765 10
  128 12181 26
  129 41452 88
  131 31288 67
  138 42161 90
  151 22560 48
  153 6885 15
  162 8188 17
  163 15418 33
  165 28041 60
  166 6955 15
  168 4760 10
  172 7838 17
  176 5752 12
  177 30337 65
  178 20571 44
  189 10311 22
  190 6342 13
  191 17486 37
  198 7581 16
  203 25248 54
  204 45276 96
  205 469806 999
  206 16380 35
  213 10946 23
  216 30664 65
  217 10922 23
  218 13702 29
  219 62697 133
  224 22312 47
  227 10750 23
  231 7881 17
  239 35894 76
  240 31758 68
  241 32198 68
  243 7847 17
  245 12346 26
  246 13493 29
  253 11516 24
  255 16956 36
  265 8171 17
  274 37818 80
  280 11090 24
  281 226004 481
  282 8445 18
  309 12852 27
//