ACCESSION: MSBNK-MSSJ-MSJ01640
RECORD_TITLE: Triazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0f79-0690000000-42e9f6bd32488bac86e7
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  39.2 1271 10
  42.3 8326 66
  57.2 4904 39
  66.3 10732 85
  75.4 4928 39
  77.3 3545 28
  96.4 2339 19
  100.3 6276 50
  101.2 4421 35
  102.2 12717 101
  103.2 16676 132
  111.2 25498 202
  112.2 2375 19
  115.1 5837 46
  115.8 1712 14
  126.1 4291 34
  127.2 5095 40
  128.1 2759 22
  129.2 7444 59
  130.0 4330 34
  136.0 3941 31
  137.1 5635 45
  138.1 22354 178
  140.2 1796 14
  144.1 3681 29
  150.1 2005 16
  151.1 2256 18
  152.2 2858 23
  162.2 1466 12
  163.2 4972 39
  164.3 2465 20
  165.1 18629 148
  169.2 2452 19
  176.1 7774 62
  177.1 21662 172
  179.0 2449 19
  186.2 3512 28
  190.2 7867 62
  191.1 7243 58
  198.1 3632 29
  199.1 2243 18
  202.2 5242 42
  203.1 21133 168
  204.1 37093 295
  205.1 25078 199
  206.0 1926 15
  212.1 1930 15
  213.9 1324 11
  216.1 5609 45
  217.2 12361 98
  218.1 12379 98
  219.2 1487 12
  223.2 1560 12
  224.1 6682 53
  225.1 1414 11
  227.1 2398 19
  230.0 1633 13
  230.9 3146 25
  233.2 3600 29
  239.1 125795 999
  240.2 1590 13
  245.0 6678 53
  249.2 2979 24
  251.2 1305 10
  252.2 12144 96
  253.1 8104 64
  257.9 1566 12
  260.9 1633 13
  265.0 1975 16
  273.0 1485 12
  278.1 3419 27
  279.1 6450 51
  280.3 2186 17
  287.3 2688 21
  289.1 1559 12
  307.7 3587 28
  315.1 9774 78
  343.1 1451 12
//