ACCESSION: MSBNK-MSSJ-MSJ01740
RECORD_TITLE: Lormetazepam; 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$NAME: Lormetazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₆H₁₂Cl₂N₂O₂
CH$EXACT_MASS: 334.027576
CH$SMILES: CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C16H12Cl2N2O2/c1-20-13-7-6-9(17)8-11(13)14(19-15(21)16(20)22)10-4-2-3-5-12(10)18/h2-8,15,21H,1H3
CH$LINK: CAS 848-75-9
CH$LINK: CHEMSPIDER 12750
CH$LINK: INCHIKEY FJIKWRGCXUCUIG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:13314

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.178 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 335.034853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-002r-0690000000-ab8b0c380655ad8129cc
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  58.3 1101 15
  73.2 1153 16
  89.2 1997 28
  90.5 915 13
  99.3 940 13
  100.1 1549 22
  102.2 2286 32
  111.1 15144 210
  117.1 6833 95
  123.2 1877 26
  125.2 10448 145
  127.2 4680 65
  132.2 1153 16
  136.1 6248 87
  138.1 4047 56
  150.1 7107 99
  150.9 1153 16
  152.2 3195 44
  164.3 1352 19
  165.2 773 11
  166.1 2151 30
  177.1 39615 550
  178.1 1312 18
  180.1 1871 26
  192.2 1908 27
  193.0 1419 20
  201.2 1728 24
  202.1 1153 16
  208.1 1652 23
  212.0 1946 27
  213.2 7092 99
  214.1 4626 64
  217.2 1551 22
  218.1 1883 26
  219.2 8957 124
  226.1 1600 22
  227.1 10632 148
  228.1 8542 119
  239.1 7523 105
  243.2 6204 86
  247.1 825 11
  248.3 2152 30
  249.9 1153 16
  253.1 17612 245
  255.2 1826 25
  262.1 1101 15
  273.1 5117 71
  289.1 71894 999
  291.1 2914 40
  317.1 1731 24
//