ACCESSION: MSBNK-MSSJ-MSJ01638
RECORD_TITLE: Triazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 V; [M+H]+
DATE: 2023.03.27
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 20230327-1-1_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$NAME: Triazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₁₂Cl₂N₄
CH$EXACT_MASS: 342.04389
CH$SMILES: CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3
CH$LINK: CAS 28911-01-5
CH$LINK: CHEMSPIDER 5355
CH$LINK: INCHIKEY JOFWLTCLBGQGBO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5556

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$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: FRAGMENTATION_MODE CID
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$CHROMATOGRAPHY: RETENTION_TIME 8.845 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 343.05116
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-066r-0149000000-0c548b08b75185f17a72
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  66.2 13585 67
  110.9 3565 18
  115.2 3759 19
  116.3 2400 12
  126.2 3514 17
  129.8 2490 12
  138.0 23592 116
  162.0 4674 23
  162.9 2413 12
  165.1 31001 153
  171.2 7868 39
  203.2 2833 14
  204.0 12733 63
  206.0 11507 57
  211.7 2174 11
  217.2 2586 13
  225.1 3297 16
  232.2 3759 19
  238.1 18513 91
  239.1 56611 279
  240.2 3051 15
  250.2 8167 40
  252.1 3328 16
  253.2 18874 93
  260.1 3864 19
  260.9 2099 10
  265.2 2936 14
  266.2 5281 26
  272.2 2230 11
  273.1 3992 20
  275.1 13835 68
  278.1 2179 11
  279.1 19168 94
  280.2 9045 45
  281.1 3764 19
  285.1 6696 33
  289.0 4062 20
  308.2 202941 999
  313.0 2747 14
  315.1 172813 851
  343.1 95295 469
//