ACCESSION: MSBNK-MSSJ-MSJ01741
RECORD_TITLE: Lormetazepam; 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$NAME: Lormetazepam
CH$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 50 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$SPLASH: splash10-01ti-1960000000-e57d584fb0aa5f1b2398
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  39.1 1153 31
  58.2 576 15
  65.5 576 15
  66.5 613 16
  75.2 1362 36
  76.2 576 15
  77.0 901 24
  89.4 5701 152
  90.2 2908 78
  91.2 576 15
  99.2 1863 50
  100.1 2470 66
  101.0 549 15
  102.3 6493 173
  106.1 524 14
  107.1 1415 38
  109.2 1126 30
  111.2 15789 421
  115.2 1363 36
  117.2 5353 143
  123.1 1728 46
  124.0 825 22
  125.1 6800 181
  126.0 576 15
  127.2 2744 73
  132.3 863 23
  136.1 8351 223
  138.1 3393 91
  142.0 3217 86
  150.2 3256 87
  151.1 1600 43
  152.1 6336 169
  154.0 559 15
  161.1 864 23
  161.8 576 15
  163.8 576 15
  165.1 8078 216
  166.1 3191 85
  175.3 576 15
  177.1 37431 999
  178.1 4190 112
  179.1 1357 36
  180.1 1651 44
  182.1 576 15
  185.8 431 12
  190.1 1439 38
  191.2 3033 81
  192.1 3752 100
  193.2 524 14
  194.1 743 20
  199.1 1901 51
  201.0 576 15
  201.9 764 20
  203.1 2506 67
  203.9 1795 48
  208.2 1440 38
  210.1 576 15
  211.1 1172 31
  213.0 10713 286
  214.1 5162 138
  217.0 559 15
  218.1 2099 56
  218.9 2784 74
  226.2 4128 110
  227.1 3889 104
  228.2 8722 233
  238.0 1286 34
  239.0 8022 214
  241.2 576 15
  242.8 2152 57
  247.1 864 23
  248.1 576 15
  253.1 12037 321
  254.1 1287 34
  260.7 559 15
  273.0 5573 149
  287.6 576 15
  289.1 17087 456
  290.9 576 15
//