MassBank Record: MSBNK-MSSJ-MSJ01736
ACCESSION: MSBNK-MSSJ-MSJ01736
RECORD_TITLE: Lormetazepam; LC-ESI-QQ; MS; ESI; POSITIVE
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 9.178 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
PK$SPLASH: splash10-000i-0009000000-c7e9683ab092cd1caed7
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
228.3 43375 37
251.3 12817 11
291.1 18018 15
335.2 1161869 999
336.2 186792 161
337.2 685383 589
338.2 137735 118
339.2 123228 106
340.1 18096 16
357.2 148727 128
358.2 42461 37
359.1 89544 77
360.0 12714 11
373.1 52752 45
375.1 25634 22
691.1 36833 32
693.1 62228 54
694.1 15374 13
695.2 16405 14
//