ACCESSION: MSBNK-MSSJ-MSJ01592
RECORD_TITLE: Clonazepam; LC-ESI-QQ; MS2; ESI; NEGATIVE; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-00lm-4190000000-896bb80b79cafd6d95a4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  26 305 16
  35 18575 999
  42 4272 230
  45.6 608 33
  46.3 755 41
  90 611 33
  102 611 33
  140 3096 167
  146 476 26
  165 1196 64
  190 1169 63
  192 2269 122
  202 476 26
  204 3812 205
  205 1551 83
  219 11941 642
  221 303 16
  225 611 33
  230 592 32
  231 4046 218
  232 5304 285
  233 457 25
  235 305 16
  247 7595 408
  248 3970 214
  249 305 16
  251 1194 64
  256 1224 66
  261 611 33
  278 950 51
  286 305 16
  313 808 43
//