ACCESSION: MSBNK-MSSJ-MSJ01515
RECORD_TITLE: Alprazolam; 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$NAME: Alprazolam
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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 8.958 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$SPLASH: splash10-0a4i-2890000000-a1fc8b02d861bac6f9d3
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  42 13142 36
  53 5222 14
  55 4874 13
  65 5950 16
  66 6181 17
  75 10907 30
  76 8721 24
  77 67534 187
  88.5 5227 14
  89.25 7431 21
  90 7370 20
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  92 5227 14
  99 9810 27
  101 6065 17
  102 30269 84
  103 24927 69
  104 7594 21
  111 62522 173
  115 16874 47
  116 5008 14
  123 4242 12
  126 5662 16
  127 5975 17
  128 7386 20
  129 28548 79
  131 4854 13
  136 12972 36
  138 31465 87
  140 4991 14
  142 11953 33
  143 6011 17
  151 28440 79
  152 17343 48
  153 13739 38
  163 9160 25
  164 30301 84
  165 20382 56
  176 11865 33
  177 51627 143
  178 29545 82
  179 16954 47
  188 4662 13
  189 4761 13
  190 11056 31
  191 5855 16
  192 5169 14
  198 7487 21
  199 20314 56
  203 25328 70
  205 361026 999
  206 11725 32
  214 8471 23
  215 6203 17
  216 7846 22
  217 32365 90
  218 25986 72
  219 25819 71
  224 24849 69
  239 23792 66
  240 7356 20
  244 4202 12
  245 6250 17
  246 13092 36
  252 9854 27
  253 7537 21
  255 5812 16
  263 7847 22
  281 15722 43
  309 5218 14
//