ACCESSION: MSBNK-MSSJ-MSJ01717
RECORD_TITLE: Midazolam; 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 20230328-1.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$NAME: Midazolam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₈H₁₃ClFN₃
CH$EXACT_MASS: 325.078191
CH$SMILES: CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F
CH$IUPAC: InChI=1S/C18H13ClFN3/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13/h2-9H,10H2,1H3
CH$LINK: CAS 59467-70-8
CH$LINK: CHEMSPIDER 4047
CH$LINK: INCHIKEY DDLIGBOFAVUZHB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4192

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$CHROMATOGRAPHY: RETENTION_TIME 9.584 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 326.085468
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-05is-0890000000-276206ddc1971754f5a1
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  30.3 1878 21
  42.3 14182 157
  54.1 3583 40
  55.2 14940 165
  68.4 2087 23
  75.2 6940 77
  77.2 4289 47
  89.1 1595 18
  95.2 13259 147
  96.1 2640 29
  101.2 28638 317
  102.2 52229 577
  103.2 3639 40
  107.2 1560 17
  109.2 3047 34
  111.2 19689 218
  115.2 7232 80
  116.3 1560 17
  117.2 1403 16
  119.1 1645 18
  121.6 3948 44
  122.4 1380 15
  126.2 9735 108
  127.2 14184 157
  128.1 50512 558
  129.1 65428 723
  133.1 4077 45
  136.0 14824 164
  137.1 6225 69
  138.1 2549 28
  140.2 1188 13
  141.0 1559 17
  143.2 8918 99
  145.0 1224 14
  147.1 15252 169
  148.0 1795 20
  150.2 2743 30
  151.1 5100 56
  152.0 6565 73
  153.2 5447 60
  154.2 4428 49
  155.1 5675 63
  157.2 1878 21
  160.9 2540 28
  162.1 13866 153
  163.1 30322 335
  164.0 8496 94
  167.2 1559 17
  169.3 7191 79
  170.1 5772 64
  173.0 1684 19
  174.1 2239 25
  175.2 10235 113
  176.1 5690 63
  177.2 7195 80
  181.2 9294 103
  182.1 44579 493
  183.1 45796 506
  184.0 2420 27
  187.1 2977 33
  189.1 17137 189
  190.3 1949 22
  193.1 1633 18
  194.2 1834 20
  195.0 2881 32
  196.2 25999 287
  197.1 2232 25
  198.1 1738 19
  201.0 6215 69
  202.2 22206 245
  203.2 23608 261
  204.0 4426 49
  206.1 3048 34
  208.1 46126 510
  209.1 39327 435
  210.2 1974 22
  211.1 4641 51
  212.1 1558 17
  215.0 3806 42
  217.0 10241 113
  218.1 1596 18
  222.1 90371 999
  223.1 64289 711
  224.1 6228 69
  226.0 2452 27
  226.8 1514 17
  228.0 8065 89
  229.2 18604 206
  230.2 2506 28
  230.9 4080 45
  232.1 9051 100
  235.1 6482 72
  236.1 4577 51
  237.1 8305 92
  238.1 3474 38
  242.3 9175 101
  243.1 5304 59
  243.9 5374 59
  245.0 4075 45
  249.1 85407 944
  250.1 9659 107
  251.1 1631 18
  253.2 10944 121
  256.2 2738 30
  257.1 6535 72
  257.9 6883 76
  262.1 1113 12
  263.1 1740 19
  265.0 1857 21
  268.1 2452 27
  269.2 3208 35
  270.2 6287 69
  271.0 1854 20
  273.0 2368 26
  276.1 4610 51
  283.0 2728 30
  285.1 2974 33
  289.1 25418 281
  290.2 5541 61
  291.2 22951 254
  297.0 957 11
  307.0 5807 64
  308.0 2425 27
  325.8 2824 31
//