ACCESSION: MSBNK-Keio_Univ-KO003381
RECORD_TITLE: Metronidazole; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.09.04, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M033

CH$NAME: Metronidazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₉N₃O₃
CH$EXACT_MASS: 171.06439
CH$SMILES: OCCn(c(C)1)c(cn1)[N+1]([O-1])=O
CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
CH$LINK: KEGG D00409
CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020892

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 172
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9000000000-3f7795597c6629540426
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  40.800 64356.5 43
  42.100 74257.5 50
  42.800 123762.5 83
  45.100 202970.5 136
  53.300 24752.5 17
  55.300 84158.5 56
  65.200 376238.0 251
  67.000 64356.5 43
  79.000 94059.5 63
  81.200 306931.0 205
  82.200 1495051.0 999
  90.900 455446.0 304
  94.700 24752.5 17
//