ACCESSION: MSBNK-MSSJ-MSJ01663
RECORD_TITLE: Brotizolam; 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 20230327-2_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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.988 min
AC$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$SPLASH: splash10-03dr-0491000000-081a4784e65b4dcd6bca
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  38.0 706 50
  50.3 353 25
  54.3 706 50
  57.1 1162 81
  65.0 706 50
  66.4 1199 84
  78.4 674 47
  82.3 353 25
  95.0 706 50
  100.8 1414 99
  102.3 1768 124
  108.0 1106 78
  109.2 1900 133
  110.9 828 58
  122.2 674 47
  123.1 706 50
  133.1 706 50
  134.1 1414 99
  136.2 5239 367
  137.2 950 67
  138.2 4812 337
  145.0 706 50
  147.2 353 25
  148.3 706 50
  149.1 1060 74
  152.1 706 50
  154.3 353 25
  155.7 2201 154
  161.8 706 50
  162.9 706 50
  164.2 1414 99
  165.2 1414 99
  166.1 5707 400
  171.1 6467 453
  172.0 673 47
  173.1 674 47
  175.9 1256 88
  177.1 2482 174
  178.2 706 50
  179.1 353 25
  180.3 706 50
  181.9 1414 99
  183.4 674 47
  184.2 1414 99
  187.0 3063 215
  188.1 5052 354
  191.2 2119 149
  193.1 549 38
  194.3 1414 99
  197.1 353 25
  201.0 2877 202
  202.0 1412 99
  206.1 706 50
  207.1 704 49
  209.0 3188 224
  210.2 10586 742
  211.1 5386 378
  213.3 1414 99
  214.9 3417 240
  216.6 706 50
  219.2 2175 153
  221.1 706 50
  222.2 1012 71
  223.0 2336 164
  224.2 2669 187
  226.0 2764 194
  227.2 706 50
  231.7 674 47
  234.1 1060 74
  235.0 5672 398
  236.1 706 50
  238.2 1722 121
  240.9 1534 108
  244.2 3350 235
  245.1 5401 379
  246.3 3976 279
  249.3 2123 149
  251.3 3348 235
  253.3 4200 295
  256.2 2549 179
  257.0 2131 149
  259.2 11766 825
  261.8 706 50
  269.1 2915 204
  271.2 706 50
  272.4 2077 146
  273.1 1895 133
  275.1 1414 99
  278.1 3364 236
  279.2 12317 864
  282.2 9670 678
  285.1 6133 430
  288.1 1060 74
  289.1 5484 385
  290.0 196 14
  297.9 706 50
  299.0 705 49
  302.0 353 25
  302.9 1012 71
  311.0 2123 149
  314.2 14246 999
  324.8 674 47
  330.9 706 50
  338.2 706 50
  339.2 1414 99
  349.0 706 50
  357.4 706 50
  365.1 1012 71
  392.4 706 50
  393.1 353 25
//