ACCESSION: MSBNK-MSSJ-MSJ01639
RECORD_TITLE: Triazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-000i-0491000000-5d7f0f0a88a1fd17f541
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  42.3 2350 14
  57.3 4458 27
  66.2 18513 110
  77.2 2267 13
  101.3 4917 29
  102.2 16248 97
  103.1 5695 34
  111.2 19939 119
  115.2 3757 22
  127.2 3831 23
  130.1 5162 31
  135.1 2268 13
  136.0 1978 12
  137.1 3269 19
  138.1 28883 172
  140.1 2005 12
  142.3 2330 14
  151.2 1878 11
  152.0 2711 16
  162.2 6707 40
  163.0 10703 64
  165.1 35681 212
  171.1 11496 68
  176.1 2784 17
  177.2 4316 26
  186.1 2449 15
  190.3 4648 28
  198.0 1895 11
  202.1 2654 16
  203.1 20836 124
  204.1 25121 149
  205.2 12386 74
  206.2 2005 12
  212.1 4812 29
  216.1 3420 20
  217.1 9349 56
  218.0 2603 15
  225.2 7517 45
  232.2 4817 29
  236.9 2106 13
  239.1 167999 999
  240.1 4884 29
  241.2 2196 13
  243.1 3236 19
  244.1 4467 27
  245.2 3527 21
  250.1 5200 31
  252.0 7341 44
  253.2 30291 180
  258.0 5151 31
  261.0 2633 16
  265.1 5854 35
  267.1 3955 24
  272.3 4852 29
  273.2 4982 30
  274.1 3088 18
  275.2 1760 10
  279.2 10149 60
  280.2 10198 61
  281.1 2467 15
  289.1 4937 29
  308.1 41820 249
  315.1 38409 228
  342.3 2916 17
  343.1 2208 13
//