ACCESSION: MSBNK-RIKEN_NPDepo-NGA00857
RECORD_TITLE: Mangiferin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-00di-0089000000-8507659f17582d6804a6
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  260.7 2.29 2
  260.8 3.76 3
  260.9 5.51 5
  261.0 6.44 6
  261.1 5.92 5
  261.2 4.24 4
  261.3 2.23 2
  272.1 1.25 1
  272.2 3.45 3
  272.3 7.52 7
  272.4 12.5 12
  272.5 17.53 17
  272.6 24.41 24
  272.7 37.35 37
  272.8 58.03 57
  272.9 81.01 80
  273.0 96.86 96
  273.1 100.0 99
  273.2 90.49 90
  273.3 70.14 70
  273.4 42.59 42
  273.5 16.21 16
  273.6 1.57 1
  284.5 1.22 1
  284.6 2.52 2
  284.7 4.98 4
  284.8 8.5 8
  284.9 11.98 11
  285.0 13.68 13
  285.1 12.45 12
  285.2 8.68 8
  285.3 4.17 4
  298.3 2.15 2
  298.4 4.05 4
  298.5 6.09 6
  298.6 8.35 8
  298.7 12.2 12
  298.8 18.66 18
  298.9 26.22 26
  299.0 31.63 31
  299.1 32.6 32
  299.2 28.53 28
  299.3 20.22 20
  299.4 10.27 10
  299.5 2.67 2
  302.2 1.52 1
  302.3 3.06 3
  302.4 5.26 5
  302.5 8.27 8
  302.6 13.96 13
  302.7 25.06 25
  302.8 41.19 41
  302.9 57.1 57
  303.0 66.1 66
  303.1 64.48 64
  303.2 52.46 52
  303.3 33.7 33
  303.4 14.77 14
  303.5 2.19 2
  312.5 1.75 1
  312.6 3.37 3
  312.7 5.85 5
  312.8 8.93 8
  312.9 11.97 11
  313.0 13.86 13
  313.1 13.54 13
  313.2 10.93 10
  313.3 7.18 7
  313.4 3.72 3
  322.8 3.13 3
  322.9 4.28 4
  323.0 5.7 5
  323.1 6.57 6
  323.2 5.86 5
  323.3 3.67 3
  326.2 1.03 1
  326.3 2.36 2
  326.4 4.33 4
  326.5 6.26 6
  326.6 7.86 7
  326.7 10.36 10
  326.8 15.57 15
  326.9 23.38 23
  327.0 30.89 30
  327.1 34.33 34
  327.2 31.47 31
  327.3 22.92 22
  327.4 12.09 12
  327.5 3.52 3
  338.4 3.12 3
  338.5 4.1 4
  338.6 5.93 5
  338.7 9.44 9
  338.8 14.19 14
  338.9 18.91 18
  339.0 22.88 22
  339.1 25.48 25
  339.2 24.87 24
  339.3 19.41 19
  339.4 10.7 10
  339.5 3.01 3
  350.5 2.63 2
  350.6 3.93 3
  350.7 6.77 6
  350.8 10.43 10
  350.9 13.19 13
  351.0 14.03 14
  351.1 13.26 13
  351.2 11.44 11
  351.3 8.58 8
  351.4 5.03 5
  351.5 2.03 2
  368.5 2.08 2
  368.6 3.19 3
  368.7 5.2 5
  368.8 7.54 7
  368.9 8.94 8
  369.0 8.96 8
  369.1 8.13 8
  369.2 6.76 6
  369.3 4.64 4
  369.4 2.14 2
//