ACCESSION: MSBNK-MSSJ-MSJ01662
RECORD_TITLE: Brotizolam; 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 20230327-2_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$FOCUSED_ION: PRECURSOR_M/Z 392.957069
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03fr-0294000000-6ea31abf61b90d4767ac
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  39.9 706 12
  57.2 2238 39
  84.3 706 12
  107.5 706 12
  109.2 706 12
  132.3 706 12
  135.2 681 12
  136.1 5489 95
  137.0 1414 24
  140.0 3546 61
  149.5 1420 25
  161.6 1626 28
  165.1 706 12
  171.2 2237 39
  176.1 1362 24
  177.1 14529 251
  188.2 5590 97
  191.1 1414 24
  196.3 706 12
  200.1 706 12
  206.2 950 16
  209.2 1735 30
  210.1 3348 58
  211.3 1335 23
  214.0 3187 55
  215.0 1319 23
  218.3 697 12
  219.2 902 16
  222.3 706 12
  223.8 1372 24
  226.3 1012 17
  227.8 706 12
  230.9 674 12
  232.2 1287 22
  235.8 1658 29
  237.1 1500 26
  238.0 3908 67
  239.1 1414 24
  240.0 706 12
  241.0 3220 56
  242.9 706 12
  244.1 4759 82
  245.0 8154 141
  246.3 6827 118
  249.1 2255 39
  250.1 706 12
  251.3 1288 22
  252.2 674 12
  253.1 706 12
  256.0 3634 63
  257.2 2563 44
  259.2 10667 184
  269.2 3633 63
  270.1 1060 18
  271.1 2025 35
  272.1 1932 33
  273.0 2127 37
  278.2 2489 43
  279.2 25634 443
  282.1 21245 367
  285.2 6121 106
  286.4 1372 24
  289.2 3069 53
  297.2 1288 22
  314.2 57861 999
  321.7 1060 18
  324.0 705 12
  324.8 1004 17
  334.9 706 12
  357.2 1381 24
  358.2 643 11
  365.1 4673 81
  393.1 12574 217
//