ACCESSION: MSBNK-RIKEN_NPDepo-NGA01017
RECORD_TITLE: Purpurin; 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, Organic chemicals, Polycyclic compounds, Anthracenes

CH$NAME: Purpurin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₁₄H₈O₅
CH$EXACT_MASS: 256.2169
CH$SMILES: O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
CH$IUPAC: InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
CH$LINK: CAS 81-54-9
CH$LINK: CHEMSPIDER 6431
CH$LINK: INCHIKEY BBNQQADTFFCFGB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021214
CH$LINK: PUBCHEM CID:6683

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$SPLASH: splash10-002r-0960000000-6730180e5dc8114f21be
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  68.5 2.61 2
  68.6 3.6 3
  68.7 6.78 6
  68.8 12.22 12
  68.9 17.49 17
  69.0 19.96 19
  69.1 19.32 19
  69.2 16.76 16
  69.3 12.74 12
  69.4 7.47 7
  69.5 2.46 2
  126.6 0.64 0
  126.7 2.01 2
  126.8 4.43 4
  126.9 6.69 6
  127.0 7.28 7
  127.1 6.03 6
  127.2 4.24 4
  127.3 2.93 2
  130.5 1.91 1
  130.6 3.54 3
  130.7 6.21 6
  130.8 9.52 9
  130.9 12.75 12
  131.0 15.09 15
  131.1 15.86 15
  131.2 14.83 14
  131.3 12.02 12
  131.4 7.77 7
  131.5 3.3 3
  154.6 2.9 2
  154.7 4.21 4
  154.8 5.66 5
  154.9 6.59 6
  155.0 6.75 6
  155.1 6.37 6
  155.2 5.47 5
  155.3 3.82 3
  158.3 1.07 1
  158.4 2.29 2
  158.5 5.28 5
  158.6 10.11 10
  158.7 15.5 15
  158.8 20.56 20
  158.9 25.76 25
  159.0 30.86 30
  159.1 33.55 33
  159.2 31.38 31
  159.3 24.27 24
  159.4 14.57 14
  159.5 5.74 5
  159.6 0.73 0
  160.5 1.68 1
  160.6 3.06 3
  160.7 5.12 5
  160.8 7.59 7
  160.9 9.67 9
  161.0 10.81 10
  161.1 11.29 11
  161.2 11.29 11
  161.3 9.94 9
  161.4 6.64 6
  161.5 2.67 2
  182.5 1.62 1
  182.6 2.85 2
  182.7 4.56 4
  182.8 6.41 6
  182.9 8.1 8
  183.0 9.59 9
  183.1 10.58 10
  183.2 10.14 10
  183.3 7.63 7
  183.4 3.97 3
  186.2 1.24 1
  186.3 3.38 3
  186.4 7.03 7
  186.5 12.99 12
  186.6 23.1 23
  186.7 39.54 39
  186.8 61.44 61
  186.9 82.88 82
  187.0 96.7 96
  187.1 100.0 99
  187.2 93.09 92
  187.3 75.62 75
  187.4 49.0 48
  187.5 21.14 21
  187.6 3.05 3
  210.7 2.33 2
  210.8 3.68 3
  210.9 5.06 5
  211.0 5.94 5
  211.1 5.89 5
  211.2 4.81 4
  211.3 3.05 3
  228.1 0.97 0
  228.2 2.76 2
  228.3 5.61 5
  228.4 9.35 9
  228.5 13.0 12
  228.6 17.38 17
  228.7 24.83 24
  228.8 36.64 36
  228.9 50.73 50
  229.0 63.0 62
  229.1 70.07 69
  229.2 68.97 68
  229.3 56.85 56
  229.4 35.28 35
  229.5 13.01 12
  229.6 0.2 0
  256.2 0.47 0
  256.3 2.16 2
  256.4 5.06 5
  256.5 8.68 8
  256.6 13.56 13
  256.7 20.94 20
  256.8 30.7 30
  256.9 40.11 40
  257.0 46.16 46
  257.1 48.59 48
  257.2 47.95 47
  257.3 42.17 42
  257.4 29.19 29
  257.5 12.86 12
  257.6 1.08 1
//