ACCESSION: MSBNK-MSSJ-MSJ01668
RECORD_TITLE: Brotizolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 394.955022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03g1-0391000000-93aa8fe836231e72399b
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  39.3 1255 22
  42.3 2731 48
  56.3 1799 32
  57.3 5389 95
  58.2 627 11
  64.0 1255 22
  66.2 5577 98
  72.2 1255 22
  74.1 1255 22
  79.3 1255 22
  96.2 3267 58
  102.2 1883 33
  103.2 1884 33
  104.2 1254 22
  108.2 4802 85
  109.3 28658 506
  111.2 1338 24
  115.3 1884 33
  116.4 1255 22
  121.3 1255 22
  122.3 1255 22
  123.4 1255 22
  128.8 1255 22
  130.3 1199 21
  131.2 627 11
  133.2 10957 193
  134.1 6905 122
  135.1 4408 78
  136.2 26385 466
  137.4 2276 40
  138.2 7887 139
  139.3 1255 22
  140.4 1472 26
  144.2 1320 23
  147.3 599 11
  148.1 5204 92
  149.0 9365 165
  150.3 1689 30
  151.1 1199 21
  152.1 1080 19
  153.2 2862 51
  154.2 1128 20
  156.1 2511 44
  158.1 2343 41
  162.0 2316 41
  164.2 4451 79
  165.1 1799 32
  166.1 3432 61
  167.1 3381 60
  171.1 6665 118
  172.6 1255 22
  174.1 2456 43
  176.1 6437 114
  177.2 33538 592
  178.1 6732 119
  179.2 4125 73
  180.2 3000 53
  182.1 1883 33
  183.1 4863 86
  184.2 1255 22
  185.4 760 13
  188.1 11846 209
  189.0 6994 123
  190.0 20929 369
  191.0 1196 21
  192.3 3141 55
  193.2 627 11
  194.9 1255 22
  196.2 5050 89
  197.2 627 11
  198.0 1799 32
  199.2 1884 33
  200.1 3769 67
  201.1 13756 243
  202.1 4595 81
  203.2 3230 57
  204.2 4411 78
  205.1 6379 113
  206.1 9220 163
  206.9 3541 63
  209.0 13768 243
  210.1 56598 999
  211.0 18589 328
  212.2 5674 100
  213.0 11745 207
  214.1 13157 232
  214.9 4346 77
  216.2 3472 61
  217.2 2367 42
  218.0 3962 70
  219.1 7346 130
  220.0 5771 102
  221.1 13506 238
  222.1 6746 119
  223.2 6867 121
  224.1 15756 278
  225.2 2996 53
  226.0 7376 130
  227.2 8656 153
  228.2 1216 21
  229.2 5189 92
  229.9 4229 75
  231.3 1143 20
  232.2 2971 52
  233.3 4919 87
  234.2 1869 33
  235.2 27223 481
  236.0 3826 68
  237.2 2399 42
  238.2 6279 111
  240.3 3763 66
  241.2 6090 107
  243.0 708 12
  244.1 16255 287
  245.1 30830 544
  246.1 26939 475
  247.1 31732 560
  248.1 14290 252
  249.2 4364 77
  249.9 2388 42
  251.2 15058 266
  253.3 2961 52
  256.0 2889 51
  257.9 11844 209
  259.1 14517 256
  260.2 4986 88
  261.1 8408 148
  262.2 3601 64
  263.1 1252 22
  263.8 1199 21
  269.1 2679 47
  271.0 16522 292
  273.2 7674 135
  277.8 6920 122
  279.1 34648 612
  282.1 20217 357
  283.1 1884 33
  284.1 7559 133
  285.2 10766 190
  287.1 4838 85
  288.3 2495 44
  289.0 4116 73
  290.2 3484 61
  291.1 12939 228
  292.4 977 17
  297.0 1255 22
  304.9 2514 44
  310.0 1255 22
  312.2 1255 22
  314.1 41117 726
  316.1 25494 450
  317.1 2325 41
  326.0 1255 22
  326.9 1471 26
  332.5 1884 33
  341.0 3306 58
  349.9 627 11
  357.8 627 11
  360.2 4199 74
  366.4 6695 118
  395.0 21600 381
//