MassBank Record: KO003569

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Metaraminol; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO003569
RECORD_TITLE: Metaraminol; LC-ESI-QQ; MS2; CE:30 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$LINK: COMPTOX DTXSID8023268
CH$LINK: INCHIKEY WXFIGDLSSYIKKV-RCOVLWMOSA-N
CH$LINK: KEGG C08222

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 30 V

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

PK$SPLASH: splash10-0a4i-3900000000-03da43641cb5f6da239a
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  41.9 103960.0 19.0
  44.9 683169.0 126.0
  55.2 123762.0 23.0
  56.1 331684.0 61.0
  58.4 19802.0 4.0
  67.3 69307.0 13.0
  69.3 103960.0 19.0
  72.8 74257.5 14.0
  74.6 14851.5 3.0
  77.0 262376.0 48.0
  79.1 915842.0 169.0
  81.0 613862.0 113.0
  85.9 183168.0 34.0
  89.0 227723.0 42.0
  91.0 470298.0 87.0
  94.0 128713.0 24.0
  95.2 202970.0 37.0
  96.4 34653.5 6.0
  98.5 24752.5 5.0
  103.0 811882.0 150.0
  105.2 5415850.0 999.0
  106.6 69307.0 13.0
  107.2 301980.0 56.0
  109.0 1094060.0 202.0
  114.9 267327.0 49.0
  117.1 79208.0 15.0
  117.9 103960.0 19.0
  122.4 59406.0 11.0
  123.1 79208.0 15.0
  131.1 69307.0 13.0
  132.1 103960.0 19.0
  133.1 1024750.0 189.0
  135.1 297030.0 55.0
  136.1 336634.0 62.0
  150.2 1668320.0 308.0
  151.5 19802.0 4.0
//