MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003160

CHLORDIAZEPOXIDE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003160
RECORD_TITLE: CHLORDIAZEPOXIDE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHIZUMI H, FAC. OF PHARMACY, MEIJO UNIV.
LICENSE: CC BY-NC-SA

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CH$NAME: CHLORDIAZEPOXIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₄ClN₃O
CH$EXACT_MASS: 299.08254
CH$SMILES: CNC(C2)=Nc(c3)c(cc(Cl)c3)C(=[N+1]([O-1])2)c(c1)cccc1
CH$IUPAC: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
CH$LINK: INCHIKEY ANTSCNMPPGJYLG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4046022

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AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

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PK$SPLASH: splash10-0udi-0079000000-a3045f81d776a5127fe9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  283 7 70
  284 72 720
  285 16 160
  286 24 240
  299 9 90
  300 99.99 999
  301 22 220
  302 35 350
  303 6 60
//