ACCESSION: MSBNK-RIKEN_NPDepo-NGA00859
RECORD_TITLE: Mangiferin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant

CH$NAME: Mangiferin
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₁₉H₁₈O₁₁
CH$EXACT_MASS: 422.3487
CH$SMILES: O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
CH$IUPAC: InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2/t11-,15-,17+,18-,19+/m1/s1
CH$LINK: CAS 4773-96-0
CH$LINK: CHEMSPIDER 4444966 4513535 4576511 17600644
CH$LINK: INCHIKEY AEDDIBAIWPIIBD-ZJKJAXBQSA-N
CH$LINK: COMPTOX DTXSID60197263
CH$LINK: PUBCHEM CID:5281647

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ufr-0019200000-84c92a20a3d81d43a285
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  272.1 0.89 0
  272.2 2.26 2
  272.3 4.3 4
  272.4 7.03 7
  272.5 11.83 11
  272.6 20.72 20
  272.7 33.6 33
  272.8 47.2 47
  272.9 57.71 57
  273.0 63.39 63
  273.1 64.13 64
  273.2 59.28 59
  273.3 47.66 47
  273.4 30.51 30
  273.5 13.21 13
  273.6 2.37 2
  302.0 0.84 0
  302.1 1.95 1
  302.2 4.37 4
  302.3 8.28 8
  302.4 12.57 12
  302.5 16.51 16
  302.6 22.76 22
  302.7 36.01 35
  302.8 57.1 57
  302.9 80.04 79
  303.0 96.25 96
  303.1 100.0 99
  303.2 89.2 89
  303.3 65.2 65
  303.4 34.89 34
  303.5 9.64 9
  303.6 0.0 0
  326.2 2.14 2
  326.3 3.57 3
  326.4 5.93 5
  326.5 11.71 11
  326.6 23.91 23
  326.7 42.49 42
  326.8 63.2 63
  326.9 80.55 80
  327.0 91.24 91
  327.1 94.08 93
  327.2 87.39 87
  327.3 69.09 69
  327.4 41.77 41
  327.5 15.14 15
  327.6 0.67 0
  338.5 1.96 1
  338.6 3.25 3
  338.7 5.7 5
  338.8 9.0 8
  338.9 11.68 11
  339.0 12.12 12
  339.1 9.97 9
  339.2 6.36 6
  339.3 2.94 2
  350.4 1.97 1
  350.5 3.08 3
  350.6 4.3 4
  350.7 6.17 6
  350.8 9.17 9
  350.9 12.46 12
  351.0 14.36 14
  351.1 14.04 14
  351.2 11.85 11
  351.3 8.42 8
  351.4 4.53 4
  351.5 1.44 1
  356.2 2.27 2
  356.3 3.43 3
  356.4 4.81 4
  356.5 7.59 7
  356.6 13.49 13
  356.7 23.57 23
  356.8 36.8 36
  356.9 49.73 49
  357.0 58.29 58
  357.1 59.95 59
  357.2 53.86 53
  357.3 40.48 40
  357.4 22.95 22
  357.5 7.38 7
  357.6 0.19 0
  368.2 1.06 1
  368.3 2.38 2
  368.4 4.45 4
  368.5 7.76 7
  368.6 13.6 13
  368.7 22.82 22
  368.8 33.77 33
  368.9 42.79 42
  369.0 47.41 47
  369.1 47.54 47
  369.2 42.79 42
  369.3 32.11 32
  369.4 17.54 17
  369.5 5.28 5
  369.6 0.04 0
  386.4 2.33 2
  386.5 4.16 4
  386.6 9.13 9
  386.7 18.38 18
  386.8 30.7 30
  386.9 42.73 42
  387.0 51.33 51
  387.1 54.59 54
  387.2 50.66 50
  387.3 38.56 38
  387.4 21.48 21
  387.5 6.58 6
  387.6 0.15 0
  404.2 2.06 2
  404.3 3.35 3
  404.4 4.82 4
  404.5 6.82 6
  404.6 10.84 10
  404.7 19.15 19
  404.8 32.49 32
  404.9 47.68 47
  405.0 59.02 58
  405.1 62.46 62
  405.2 57.17 57
  405.3 44.0 43
  405.4 25.84 25
  405.5 8.79 8
  405.6 0.01 0
  422.1 1.6 1
  422.2 2.95 2
  422.3 4.56 4
  422.4 6.26 6
  422.5 8.67 8
  422.6 13.55 13
  422.7 22.29 22
  422.8 33.86 33
  422.9 44.71 44
  423.0 51.75 51
  423.1 54.14 54
  423.2 51.07 51
  423.3 40.71 40
  423.4 24.26 24
  423.5 8.39 8
  423.6 0.12 0
//