ACCESSION: MSBNK-RIKEN_NPDepo-NGA02837
RECORD_TITLE: ellagic acid; 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, Ellagic acids, Benzopyranoids, Pyrans

CH$NAME: ellagic acid
CH$COMPOUND_CLASS: Tannins
CH$FORMULA: C₁₄H₆O₈
CH$EXACT_MASS: 302.1991
CH$SMILES: O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
CH$IUPAC: InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
CH$LINK: CAS 476-66-4
CH$LINK: CHEMSPIDER 4445149
CH$LINK: INCHIKEY AFSDNFLWKVMVRB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2020557
CH$LINK: PUBCHEM CID:5281855

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$SPLASH: splash10-0zfr-0093000000-c2f85de0d5919fe792f0
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
  146.3 2.17 2
  146.4 3.61 3
  146.5 5.34 5
  146.6 5.95 5
  146.7 4.76 4
  172.7 2.22 2
  172.8 5.16 5
  172.9 10.01 9
  173.0 15.17 15
  173.1 17.8 17
  173.2 15.9 15
  173.3 10.44 10
  173.4 4.76 4
  190.6 2.05 2
  190.7 3.52 3
  190.8 5.15 5
  190.9 5.53 5
  191.0 4.24 4
  200.6 1.7 1
  200.7 4.68 4
  200.8 10.56 10
  200.9 16.2 16
  201.0 18.11 18
  201.1 16.37 16
  201.2 13.48 13
  201.3 10.51 10
  201.4 6.93 6
  201.5 3.31 3
  212.7 1.66 1
  212.8 3.71 3
  212.9 6.85 6
  213.0 9.03 9
  213.1 8.5 8
  213.2 5.84 5
  213.3 3.21 3
  218.6 2.55 2
  218.7 5.12 5
  218.8 7.71 7
  218.9 8.44 8
  219.0 7.05 7
  228.4 2.33 2
  228.5 4.19 4
  228.6 7.26 7
  228.7 10.5 10
  228.8 12.14 12
  228.9 11.41 11
  229.0 9.55 9
  229.1 8.32 8
  229.2 7.79 7
  229.3 6.6 6
  229.4 4.25 4
  230.3 1.07 1
  230.4 2.36 2
  230.5 5.67 5
  230.6 9.61 9
  230.7 11.78 11
  230.8 11.6 11
  230.9 10.74 10
  231.0 10.92 10
  231.1 12.27 12
  231.2 13.18 13
  231.3 11.56 11
  231.4 7.22 7
  231.5 2.72 2
  246.5 0.68 0
  246.6 2.67 2
  246.7 11.17 11
  246.8 22.41 22
  246.9 27.87 27
  247.0 22.75 22
  247.1 12.06 12
  247.2 4.2 4
  256.3 0.39 0
  256.4 1.9 1
  256.5 7.43 7
  256.6 16.02 16
  256.7 28.62 28
  256.8 47.22 47
  256.9 69.57 69
  257.0 86.76 86
  257.1 88.17 88
  257.2 69.81 69
  257.3 39.32 39
  257.4 11.91 11
  257.5 0.89 0
  274.3 2.19 2
  274.4 3.44 3
  274.5 5.21 5
  274.6 9.43 9
  274.7 19.14 19
  274.8 34.96 34
  274.9 54.31 54
  275.0 71.62 71
  275.1 78.4 78
  275.2 67.56 67
  275.3 42.14 42
  275.4 15.9 15
  275.5 1.71 1
  284.1 2.34 2
  284.2 4.57 4
  284.3 6.86 6
  284.4 8.86 8
  284.5 12.61 12
  284.6 18.85 18
  284.7 25.62 25
  284.8 29.79 29
  284.9 31.28 31
  285.0 32.43 32
  285.1 32.71 32
  285.2 28.08 28
  285.3 17.53 17
  285.4 6.36 6
  285.5 0.6 0
  302.0 1.06 1
  302.1 4.24 4
  302.2 12.69 12
  302.3 22.93 22
  302.4 28.87 28
  302.5 28.96 28
  302.6 30.2 30
  302.7 41.43 41
  302.8 62.59 62
  302.9 84.31 84
  303.0 97.84 97
  303.1 99.82 99
  303.2 87.95 87
  303.3 61.49 61
  303.4 28.64 28
  303.5 4.76 4
//