ACCESSION: MSBNK-Keio_Univ-KO003570
RECORD_TITLE: Metaraminol; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-056r-9700000000-bb18dd53ad6ac9a58e4f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.000 148515.0 87
  43.100 168317.0 98
  45.000 450495.5 263
  55.200 103960.5 61
  56.000 168317.0 98
  65.100 99010.0 58
  66.500 34653.5 20
  68.000 29703.0 17
  68.700 49505.0 29
  72.600 19802.0 12
  77.000 1242575.5 725
  79.200 1683170.0 982
  80.300 29703.0 17
  81.200 277228.0 162
  81.800 34653.5 20
  86.100 79208.0 46
  91.200 396040.0 231
  92.200 54455.5 32
  93.000 59406.0 35
  94.200 247525.0 144
  96.400 49505.0 29
  103.100 1138615.0 664
  105.100 1712873.0 999
  107.300 500000.5 292
  107.900 79208.0 46
  109.100 173267.5 101
  110.800 14851.5 9
  114.900 207921.0 121
  116.800 34653.5 20
  120.100 69307.0 40
  123.300 64356.5 38
  131.100 99010.0 58
  134.200 168317.0 98
  135.400 99010.0 58
  135.900 123762.5 72
  149.400 24752.5 14
  150.100 89109.0 52
//