ACCESSION: MSBNK-Keio_Univ-KO003567
RECORD_TITLE: Metaraminol; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0uxr-0900000000-54fdef7fb806e9618517
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  46.000 89109.0 4
  50.100 955446.5 39
  60.800 19802.0 1
  68.200 257426.0 11
  73.200 54455.5 2
  75.500 29703.0 1
  78.200 811882.0 33
  82.100 554456.0 23
  89.200 376238.0 15
  91.400 94059.5 4
  95.800 39604.0 2
  100.000 44554.5 2
  100.700 44554.5 2
  102.400 14851.5 1
  104.900 54455.5 2
  107.000 108911.0 4
  107.900 153465.5 6
  108.200 410891.5 17
  109.400 153465.5 6
  114.900 29703.0 1
  119.300 410891.5 17
  122.800 94059.5 4
  131.800 430693.5 18
  133.300 386139.0 16
  135.000 39604.0 2
  136.000 1178219.0 48
  138.000 24752.5 1
  150.200 17410908.5 711
  151.200 10039614.0 410
  168.200 24465371.0 999
//