ACCESSION: MSBNK-Keio_Univ-KO003571
RECORD_TITLE: Metaraminol; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M167

CH$NAME: Metaraminol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₃NO₂
CH$EXACT_MASS: 167.09463
CH$SMILES: CC(N)C(O)c(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C9H13NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-6,9,11-12H,10H2,1H3/t6-,9-/m0/s1
CH$LINK: KEGG C08222
CH$LINK: INCHIKEY WXFIGDLSSYIKKV-RCOVLWMOSA-N
CH$LINK: COMPTOX DTXSID8023268

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$FOCUSED_ION: PRECURSOR_M/Z 168
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-9300000000-3d3ebdc9e7c553d5122c
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.300 24752.5 22
  43.000 143564.5 127
  44.900 178218.0 157
  52.700 19802.0 17
  55.400 39604.0 35
  65.200 158416.0 140
  77.000 1133664.5 999
  77.700 14851.5 13
  79.100 599010.5 528
  81.000 69307.0 61
  89.100 59406.0 52
  91.200 153465.5 135
  91.700 54455.5 48
  94.300 193069.5 170
  103.300 292079.5 257
  105.000 138614.0 122
  105.900 24752.5 22
  107.400 163366.5 144
  108.900 44554.5 39
  115.300 113861.5 100
  116.800 34653.5 31
  118.600 39604.0 35
  119.900 19802.0 17
  134.000 69307.0 61
  135.800 24752.5 22
//