MassBank Record: MSBNK-RIKEN_NPDepo-NGA00857
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
//
system version 2.2.8-SNAPSHOT