ACCESSION: MSBNK-MSSJ-MSJ01715
RECORD_TITLE: Midazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0006-0091000000-25122eafcdcd98b67a5f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  129.1 20674 35
  164.1 9295 16
  169.1 5928 10
  170.2 10852 19
  189.1 27874 48
  196.2 9082 16
  204.9 7051 12
  208.1 28141 48
  209.1 108044 185
  222.2 13179 23
  223.1 58257 100
  230.2 12602 22
  231.2 10749 18
  244.1 97064 166
  249.2 98967 169
  250.2 52588 90
  258.2 24285 42
  263.2 6751 12
  265.0 13534 23
  270.2 11102 19
  283.9 6598 11
  285.1 40904 70
  289.1 10730 18
  290.2 64223 110
  291.2 583300 999
  306.2 7144 12
  309.1 23594 40
  311.2 10009 17
  326.2 188648 323
//