ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C08222
CH$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 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.
  41.900 103960.5 19
  44.900 683169.0 126
  55.200 123762.5 23
  56.100 331683.5 61
  58.400 19802.0 4
  67.300 69307.0 13
  69.300 103960.5 19
  72.800 74257.5 14
  74.600 14851.5 3
  77.000 262376.5 48
  79.100 915842.5 169
  81.000 613862.0 113
  85.900 183168.5 34
  89.000 227723.0 42
  91.000 470297.5 87
  94.000 128713.0 24
  95.200 202970.5 37
  96.400 34653.5 6
  98.500 24752.5 5
  103.000 811882.0 150
  105.200 5415847.0 999
  106.600 69307.0 13
  107.200 301980.5 56
  109.000 1094060.5 202
  114.900 267327.0 49
  117.100 79208.0 15
  117.900 103960.5 19
  122.400 59406.0 11
  123.100 79208.0 15
  131.100 69307.0 13
  132.100 103960.5 19
  133.100 1024753.5 189
  135.100 297030.0 55
  136.100 336634.0 62
  150.200 1668318.5 308
  151.500 19802.0 4
//