ACCESSION: MSBNK-Keio_Univ-KO003380
RECORD_TITLE: Metronidazole; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-001i-9000000000-71ea79659ccd75c64bef
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  43.000 217822.0 40
  44.900 410891.5 75
  55.100 99010.0 18
  56.100 153465.5 28
  57.300 64356.5 12
  64.300 34653.5 6
  65.100 207921.0 38
  67.300 212871.5 39
  68.800 39604.0 7
  71.000 49505.0 9
  77.200 103960.5 19
  78.900 123762.5 23
  80.200 29703.0 5
  80.800 460396.5 84
  82.200 5480203.5 999
  83.300 108911.0 20
  84.800 24752.5 5
  90.900 1930695.0 352
  93.100 39604.0 7
  95.100 143564.5 26
  97.700 29703.0 5
  109.400 54455.5 10
  111.000 277228.0 51
  119.100 153465.5 28
  128.300 282178.5 51
  156.400 24752.5 5
//