ACCESSION: MSBNK-MSSJ-MSJ01667
RECORD_TITLE: Brotizolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 V; [M+H]+ Isotopolog ion
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 20230327-2_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$NAME: Brotizolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₅H₁₀BrClN₄S
CH$EXACT_MASS: 391.949792
CH$SMILES: CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl
CH$IUPAC: InChI=1S/C15H10BrClN4S/c1-8-19-20-13-7-18-14(9-4-2-3-5-11(9)17)10-6-12(16)22-15(10)21(8)13/h2-6H,7H2,1H3
CH$LINK: CAS 57801-81-7
CH$LINK: CHEMSPIDER 2357
CH$LINK: INCHIKEY UMSGKTJDUHERQW-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2451

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$CHROMATOGRAPHY: RETENTION_TIME 8.988 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 394.955022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0400-0289000000-cf4eed4dabcb76ab537c
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  42.2 3546 16
  57.3 9772 43
  66.3 6816 30
  108.3 3985 18
  109.1 6584 29
  132.3 2538 11
  133.2 2625 12
  136.2 6199 27
  139.2 3141 14
  149.2 3576 16
  169.0 2514 11
  171.1 4661 20
  176.1 16662 73
  177.1 31594 139
  178.2 6287 28
  183.1 2400 11
  188.0 8918 39
  190.0 23752 104
  195.8 5356 24
  205.2 2482 11
  206.1 2583 11
  210.1 17305 76
  211.1 7378 32
  212.0 3046 13
  214.1 9922 44
  215.0 5289 23
  216.2 4233 19
  218.2 4357 19
  221.2 3600 16
  224.2 9304 41
  225.9 4486 20
  227.1 6405 28
  228.1 4919 22
  232.0 3874 17
  235.2 9955 44
  237.2 4802 21
  238.2 3428 15
  240.0 2514 11
  241.2 5137 23
  244.0 18607 82
  245.1 26629 117
  246.1 16556 73
  247.1 8954 39
  248.1 9818 43
  250.1 3616 16
  251.2 17467 77
  255.9 4899 22
  257.1 5853 26
  259.2 18379 81
  261.0 4737 21
  269.0 5267 23
  271.1 13616 60
  273.1 11684 51
  275.0 2288 10
  277.1 4416 19
  278.1 17289 76
  279.2 93317 410
  281.1 4466 20
  282.1 49986 220
  284.1 13000 57
  285.1 11505 51
  286.1 2514 11
  287.1 4865 21
  288.1 4119 18
  288.9 5613 25
  290.0 4466 20
  291.2 5788 25
  296.8 2514 11
  314.2 227426 999
  315.2 8640 38
  316.2 157300 691
  326.1 6516 29
  327.0 7561 33
  341.1 4051 18
  358.2 3049 13
  360.2 12154 53
  367.1 18722 82
  368.1 2514 11
  395.1 77581 341
//