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
//