ACCESSION: MSBNK-MSSJ-MSJ01664
RECORD_TITLE: Brotizolam; 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 20230327-2_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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.988 min
AC$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$SPLASH: splash10-0bt9-1890000000-582578dba756bac4e716
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  39.3 674 46
  42.4 2915 198
  56.5 612 41
  57.3 3161 214
  65.5 704 48
  66.2 1350 91
  68.2 674 46
  75.4 706 48
  78.3 2351 159
  82.2 1012 69
  83.4 476 32
  84.4 1263 86
  92.5 1230 83
  98.0 706 48
  101.2 828 56
  102.3 3010 204
  103.3 353 24
  104.2 1012 69
  108.2 2764 187
  109.1 14742 999
  110.1 706 48
  115.2 706 48
  116.3 674 46
  121.1 353 24
  122.0 706 48
  123.0 1901 129
  127.1 353 24
  134.2 4131 280
  135.2 1795 122
  136.1 4355 295
  137.0 3990 270
  138.2 1982 134
  139.2 2941 199
  140.2 1166 79
  143.2 353 24
  148.6 658 45
  150.1 1414 96
  152.2 1687 114
  155.8 706 48
  157.9 353 24
  159.1 706 48
  160.9 706 48
  161.8 1414 96
  165.2 2276 154
  166.1 6520 442
  167.1 2834 192
  171.1 3894 264
  173.2 706 48
  176.1 1811 123
  177.1 5086 345
  178.4 2175 147
  179.2 3889 264
  180.2 2701 183
  182.1 351 24
  183.2 4006 271
  184.3 950 64
  185.2 353 24
  186.4 635 43
  187.1 509 34
  188.0 2166 147
  191.0 1779 121
  191.9 1011 69
  192.9 643 44
  193.9 706 48
  196.1 2278 154
  197.6 633 43
  198.2 702 48
  200.1 706 48
  201.3 1901 129
  204.3 639 43
  205.1 3159 214
  206.1 2597 176
  209.1 6107 414
  210.1 8871 601
  211.1 7574 513
  212.1 828 56
  213.1 3155 214
  213.8 1247 85
  215.2 353 24
  216.1 706 48
  217.3 662 45
  218.3 1389 94
  219.1 972 66
  220.2 706 48
  221.2 2913 197
  222.1 856 58
  223.2 6930 470
  224.3 1407 95
  225.0 322 22
  226.1 2834 192
  227.0 706 48
  230.1 706 48
  231.2 1165 79
  232.0 706 48
  235.3 4472 303
  237.0 2123 144
  237.9 2085 141
  241.1 1350 91
  244.2 4365 296
  245.1 6661 451
  249.6 706 48
  251.1 706 48
  252.1 706 48
  253.4 706 48
  256.2 1077 73
  258.2 4744 321
  259.1 5033 341
  269.3 1414 96
  271.4 1414 96
  274.1 706 48
  275.2 950 64
  276.4 353 24
  278.1 706 48
  279.2 1506 102
  281.0 353 24
  281.9 1901 129
  284.0 706 48
  285.0 2315 157
  286.8 353 24
  288.9 4271 289
  302.1 1414 96
  313.5 528 36
  322.9 353 24
  364.8 1287 87
//