ACCESSION: MSBNK-IPB_Halle-PB006008
RECORD_TITLE: Sinapine; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0kdj-0950000000-61508103ba9b618dbf8f
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  115.052 160.160 15
  116.054 30.030 2
  117.073 30.030 2
  118.041 40.040 3
  119.047 1291.291 128
  120.049 80.080 7
  121.028 40.040 3
  121.064 20.020 1
  123.039 10.010 0
  127.051 20.020 1
  128.060 60.060 5
  129.031 330.330 32
  129.072 10.010 0
  130.036 20.020 1
  131.047 140.140 13
  132.023 110.110 10
  132.052 100.100 9
  133.022 10.010 0
  133.035 20.020 1
  133.060 30.030 2
  134.035 190.190 18
  135.042 210.210 20
  136.048 200.200 19
  137.053 40.040 3
  143.046 60.060 5
  144.053 50.050 4
  145.027 120.120 11
  145.063 90.090 8
  146.034 280.280 27
  147.042 6356.356 634
  148.045 540.540 53
  149.023 330.330 32
  149.060 20.020 1
  150.025 30.030 2
  151.037 340.340 33
  152.043 30.030 2
  153.087 10.010 0
  157.027 10.010 0
  157.065 10.010 0
  159.045 10.010 0
  160.014 70.070 6
  160.046 30.030 2
  161.019 10.010 0
  161.056 100.100 9
  162.029 380.380 37
  163.036 640.641 63
  164.044 1171.171 116
  165.048 70.070 6
  167.067 30.030 2
  172.053 10.010 0
  173.023 10.010 0
  173.057 20.020 1
  174.029 170.170 16
  175.036 10000.000 999
  176.040 940.941 93
  177.024 50.050 4
  177.050 90.090 8
  178.023 10.010 0
  178.056 20.020 1
  179.067 820.821 81
  180.055 80.080 7
  181.040 10.010 0
  181.085 50.050 4
  189.048 50.050 4
  190.058 390.390 38
  191.033 330.330 32
  191.071 10.010 0
  192.038 310.310 30
  192.097 10.010 0
  193.044 160.160 15
  194.047 10.010 0
  203.030 10.010 0
  205.042 10.010 0
  206.054 180.180 17
  207.061 5435.435 542
  208.054 590.591 58
  209.038 60.060 5
  218.052 70.070 6
  218.142 10.010 0
  219.060 60.060 5
  221.041 170.170 16
  222.052 20.020 1
  229.946 10.010 0
  235.056 1231.231 122
  235.141 10.010 0
  236.063 930.931 92
  237.068 70.070 6
  251.087 7817.818 780
  251.181 10.010 0
  251.222 10.010 0
  252.090 940.941 93
//