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MassBank Record: KO004053

Synephrine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO004053
RECORD_TITLE: Synephrine; 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 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 20 V

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

PK$SPLASH: splash10-0udi-1900000000-ed5927532691eb7fc5d4
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  44.800 242574.5 15
  50.200 113861.5 7
  55.000 24752.5 2
  68.900 64356.5 4
  72.700 79208.0 5
  75.000 54455.5 3
  81.100 39604.0 2
  86.200 717822.5 45
  86.800 24752.5 2
  89.000 2465349.0 153
  91.100 1569308.5 97
  93.200 69307.0 4
  96.100 29703.0 2
  103.100 74257.5 5
  105.300 69307.0 4
  107.000 297030.0 18
  109.100 881189.0 55
  114.500 9901.0 1
  116.900 148515.0 9
  118.100 34653.5 2
  119.100 2009903.0 125
  121.300 767327.5 48
  123.200 123762.5 8
  131.900 272277.5 17
  133.200 311881.5 19
  133.900 34653.5 2
  135.100 1594061.0 99
  135.800 400990.5 25
  150.200 16103976.5 999
  151.200 1851487.0 115
  168.500 79208.0 5
  174.200 391089.5 24
  216.200 24752.5 2
//

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