ACCESSION: MSBNK-IPB_Halle-PB006007
RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0udi-0390000000-fe4aa244978824523259
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  115.052 40.040 3
  117.070 10.010 0
  119.048 150.150 14
  120.052 10.010 0
  129.031 50.050 4
  131.046 10.010 0
  132.020 10.010 0
  132.055 20.020 1
  134.034 10.010 0
  135.043 20.020 1
  136.049 30.030 2
  143.046 10.010 0
  145.062 40.040 3
  146.037 10.010 0
  146.070 10.010 0
  147.042 940.941 93
  148.046 80.080 7
  149.023 10.010 0
  149.056 10.010 0
  151.038 70.070 6
  160.050 10.010 0
  161.059 20.020 1
  162.030 30.030 2
  163.037 60.060 5
  164.045 180.180 17
  165.049 10.010 0
  174.029 40.040 3
  175.037 2802.803 279
  176.041 260.260 25
  177.051 20.020 1
  179.069 120.120 11
  180.056 10.010 0
  181.084 20.020 1
  190.059 70.070 6
  191.034 70.070 6
  192.041 70.070 6
  193.047 10.010 0
  206.054 20.020 1
  207.062 2462.462 245
  208.062 200.200 19
  209.049 10.010 0
  218.056 30.030 2
  219.064 20.020 1
  221.044 20.020 1
  235.057 220.220 21
  236.064 550.551 54
  237.065 50.050 4
  250.897 10.010 0
  251.088 10000.000 999
  251.528 10.010 0
  252.091 1041.041 103
  253.094 20.020 1
//