MassBank Record: MSBNK-MSSJ-MSJ01591
ACCESSION: MSBNK-MSSJ-MSJ01591
RECORD_TITLE: Clonazepam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CE 30 V; [M-H]-
DATE: 2023.03.24
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 20230324-3.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$NAME: Clonazepam
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C15H10ClN3O3
CH$EXACT_MASS: 315.04105
CH$SMILES: C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl
CH$IUPAC: InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20)
CH$LINK: CAS
1622-61-3
CH$LINK: CHEMSPIDER
2700
CH$LINK: INCHIKEY
DGBIGWXXNGSACT-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2802
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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 8.612 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 314.03323
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0012-1090000000-f1b68c47e197515f0cec
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
26 1169 37
35 19488 611
42 3109 97
146 918 29
177 918 29
178 611 19
188 823 26
191 2114 66
192 877 27
193 611 19
202 611 19
203 611 19
205 5765 181
219 12319 386
220 8625 270
231 13773 432
232 22060 691
235 611 19
247 31873 999
248 21300 668
251 1768 55
261 2717 85
266 877 27
278 14539 456
286 9658 303
287 1122 35
314 1993 62
//