ACCESSION: MSBNK-Keio_Univ-KO003568
RECORD_TITLE: Metaraminol; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udi-1900000000-53aa60f30061472008e2
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  42.800 29703.0 2
  45.000 138614.0 8
  45.300 84158.5 5
  50.400 178218.0 10
  55.100 24752.5 1
  60.900 49505.0 3
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  74.100 59406.0 3
  75.100 138614.0 8
  78.400 59406.0 3
  79.300 19802.0 1
  80.900 321782.5 18
  86.300 99010.0 6
  89.000 2772280.0 158
  90.700 99010.0 6
  93.000 24752.5 1
  94.900 178218.0 10
  99.000 74257.5 4
  100.000 89109.0 5
  100.800 54455.5 3
  102.700 44554.5 3
  105.200 2064358.5 118
  106.900 168317.0 10
  107.400 54455.5 3
  109.300 1524754.0 87
  114.600 49505.0 3
  117.000 29703.0 2
  117.600 39604.0 2
  122.100 64356.5 4
  123.200 361386.5 21
  131.800 128713.0 7
  133.100 2673270.0 153
  135.100 138614.0 8
  136.000 490099.5 28
  136.800 29703.0 2
  150.200 17490116.5 999
  151.300 851486.0 49
  168.000 173267.5 10
//