ACCESSION: MSBNK-IPB_Halle-PB006006
RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:20 eV; [M]+
DATE: 2016.01.19 (Created 2009.03.23, modified 2013.06.04)
AUTHORS: Heinz T, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 2601
COMMENT: CONFIDENCE confident structure

CH$NAME: Sinapine
CH$NAME: 2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxyethyl-trimethylazanium
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₆H₂₄NO₅⁺
CH$EXACT_MASS: 310.16545
CH$SMILES: C[N+](C)(C)CCOC(=O)C=CC1=CC(=C(C(=C1)OC)O)OC
CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O
CH$LINK: PUBCHEM CID:5280385
CH$LINK: COMPTOX DTXSID10171957

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 310.16545
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-0090000000-c860008ae94305bdbb56
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  119.047 10.010 0
  147.042 100.100 9
  151.036 10.010 0
  164.044 20.020 1
  175.036 470.470 46
  176.039 30.030 2
  179.066 10.010 0
  207.062 680.681 67
  208.063 70.070 6
  218.052 10.010 0
  235.055 30.030 2
  236.064 200.200 19
  237.067 20.020 1
  250.891 10.010 0
  251.087 10000.000 999
  251.376 10.010 0
  252.090 1141.141 113
  253.091 20.020 1
//