MassBank Record: MSBNK-RIKEN_NPDepo-NGA01018
ACCESSION: MSBNK-RIKEN_NPDepo-NGA01018
RECORD_TITLE: Purpurin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-0190000000-b57ad107a22002d5809b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
186.5 2.48 2
186.6 3.93 3
186.7 6.07 6
186.8 8.79 8
186.9 11.48 11
187.0 13.41 13
187.1 14.13 14
187.2 13.36 13
187.3 10.83 10
187.4 6.89 6
187.5 2.85 2
228.5 1.89 1
228.6 3.0 2
228.7 5.01 5
228.8 7.6 7
228.9 9.8 9
229.0 10.96 10
229.1 11.0 10
229.2 9.95 9
229.3 7.77 7
229.4 4.8 4
229.5 2.0 1
256.2 1.73 1
256.3 3.5 3
256.4 6.54 6
256.5 11.82 11
256.6 21.15 21
256.7 36.75 36
256.8 58.48 58
256.9 80.99 80
257.0 96.22 96
257.1 100.0 99
257.2 93.28 93
257.3 77.22 77
257.4 52.59 52
257.5 25.1 25
257.6 4.64 4
//
system version 2.2.6-SNAPSHOT