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MassBank Record: KO004055

Synephrine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO004055
RECORD_TITLE: Synephrine; 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 S058

CH$NAME: Synephrine
CH$NAME: (-)-Sympatol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H13NO2
CH$EXACT_MASS: 167.09463
CH$SMILES: CNCC(O)c(c1)ccc(O)c1
CH$IUPAC: InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
CH$LINK: CAS 614-35-7
CH$LINK: CHEBI 119
CH$LINK: KEGG C01869
CH$LINK: PUBCHEM SID:4983
CH$LINK: INCHIKEY YRCWQPVGYLYSOX-VIFPVBQESA-N
CH$LINK: COMPTOX DTXSID70904723

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$SPLASH: splash10-0a4l-6900000000-2a69c10ae2537d6d8bfa
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  41.900 148515.0 49
  45.200 460396.5 151
  54.900 14851.5 5
  57.200 64356.5 21
  65.100 103960.5 34
  69.400 44554.5 15
  77.100 688119.5 226
  79.100 292079.5 96
  80.200 79208.0 26
  81.000 143564.5 47
  81.400 84158.5 28
  86.200 94059.5 31
  90.400 74257.5 24
  91.200 2673270.0 877
  92.900 108911.0 36
  93.800 198020.0 65
  95.300 39604.0 13
  103.000 287129.0 94
  105.100 39604.0 13
  106.100 247525.0 81
  107.000 3044557.5 999
  108.100 549505.5 180
  109.100 232673.5 76
  116.100 49505.0 16
  117.100 143564.5 47
  118.200 410891.5 135
  119.000 113861.5 37
  120.000 331683.5 109
  120.900 54455.5 18
  122.300 14851.5 5
  123.200 29703.0 10
  129.900 94059.5 31
  131.300 84158.5 28
  133.000 84158.5 28
  134.200 722773.0 237
  135.100 851486.0 279
  136.100 99010.0 32
  148.500 24752.5 8
  150.300 118812.0 39
  159.200 49505.0 16
//

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