MassBank Record: MSBNK-MSSJ-MSJ01593
ACCESSION: MSBNK-MSSJ-MSJ01593
RECORD_TITLE: Clonazepam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-00ku-9570000000-032e7069afa2b8304a52
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
26 305 17
35 17714 999
42 2334 132
46 1899 107
66 549 31
79 611 34
90 305 17
122 305 17
139 305 17
140 2645 149
146 557 31
154 611 34
164 2089 118
165 1224 69
176 305 17
177 305 17
190 305 17
191 5878 331
192 1142 64
202 611 34
204 918 52
205 610 34
219 9597 541
220 608 34
231 2083 117
247 2345 132
250 527 30
279 305 17
286 476 27
288 584 33
313 611 34
//