ACCESSION: MSBNK-MSSJ-MSJ01716
RECORD_TITLE: Midazolam; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.584 min
AC$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$SPLASH: splash10-05fv-0390000000-46f78fb2d575626b9a4e
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  42.3 9211 59
  54.3 4346 28
  55.3 12850 82
  68.3 2267 15
  77.1 1559 10
  91.0 1633 10
  95.3 8570 55
  101.3 6564 42
  102.2 17608 113
  111.0 5131 33
  115.3 2040 13
  117.2 5584 36
  121.0 5461 35
  123.3 2452 16
  126.2 5653 36
  128.2 23127 148
  129.2 84881 545
  135.1 3902 25
  136.2 5092 33
  137.0 3764 24
  143.1 2747 18
  146.1 2589 17
  147.1 7275 47
  148.0 3238 21
  149.1 2452 16
  152.2 7569 49
  153.2 6782 44
  155.1 6476 42
  160.2 2339 15
  162.1 6253 40
  163.1 12883 83
  164.0 10644 68
  168.2 2586 17
  169.1 6084 39
  170.2 19087 122
  173.2 2670 17
  174.0 2060 13
  175.2 3153 20
  176.0 9172 59
  177.1 6477 42
  178.2 2684 17
  182.1 17804 114
  183.1 23368 150
  184.1 6659 43
  189.1 28623 184
  189.9 4882 31
  195.1 2758 18
  196.2 30197 194
  197.9 1628 10
  201.2 3042 20
  202.0 6484 42
  203.1 6610 42
  205.1 4610 30
  207.3 3122 20
  208.2 29916 192
  209.1 118491 760
  213.2 1631 10
  215.2 7881 51
  217.1 11528 74
  222.2 59275 380
  223.2 155676 999
  224.1 11458 74
  227.3 5029 32
  229.2 12437 80
  230.0 11008 71
  231.1 6650 43
  233.2 3792 24
  236.1 3728 24
  237.1 11526 74
  238.2 2052 13
  239.0 1633 10
  242.1 2868 18
  243.2 16178 104
  244.0 16934 109
  245.1 4956 32
  246.8 1638 11
  249.1 117711 755
  250.2 45941 295
  253.0 2530 16
  255.9 2840 18
  257.1 18779 121
  258.1 37156 238
  259.1 1633 10
  261.3 2340 15
  262.2 2785 18
  263.2 2312 15
  264.2 2913 19
  265.1 9106 58
  268.1 4611 30
  269.2 2746 18
  270.1 13204 85
  271.1 6157 40
  271.8 2667 17
  273.1 5692 37
  276.2 10964 70
  283.2 4847 31
  284.1 12863 83
  285.1 12175 78
  289.1 18924 121
  291.2 133603 857
  294.1 2979 19
  299.3 2341 15
  307.2 5991 38
  309.1 13701 88
  325.3 10254 66
//