ACCESSION: MSBNK-IPB_Halle-PN000111
RECORD_TITLE: Quercetin; ESI-TOF; MS2; CE:15 eV; [M+H]+
DATE: 2011.03.19
AUTHORS: Institute of Bioorganic Chemistry, Polish Academy of Sciences,Poland/Anna Staszków
LICENSE: CC BY-SA
COPYRIGHT: Copyright(C) 2011
COMMENT: standard

CH$NAME: Quercetin
CH$NAME: Xanthaurine
CH$NAME: Sophoretin
CH$NAME: Meletin
CH$COMPOUND_CLASS: Natural Product; flavonol
CH$FORMULA: C₁₅H₁₀O₇
CH$EXACT_MASS: 302.04265266
CH$SMILES: OC1=CC(O)=C2C(=O)C(O)=C(OC2(=C1))C3=CC=C(O)C(O)=C3
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: PUBCHEM CID:5280343
CH$LINK: CAS 117-39-5
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021218

AC$INSTRUMENT: micrOTOF-Q
AC$INSTRUMENT_TYPE: ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 7
AC$MASS_SPECTROMETRY: COLLISION_GAS argon
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 49.999-1000
AC$CHROMATOGRAPHY: RETENTION_TIME 381.397 sec
AC$CHROMATOGRAPHY: COLUMN_NAME Poroshell 120,EC-C18 2.1x100mm,2.7um

MS$FOCUSED_ION: PRECURSOR_M/Z 303.047
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: BASE_PEAK 153.017
MS$DATA_PROCESSING: CHARGE_DECONVOLUTION 2

PK$SPLASH: splash10-0udi-0920000000-4d0945a7d8095c5a5862
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  91.052 32 32
  103.053 32 32
  105.038 45 45
  107.043 44 44
  109.028 125 125
  110.036 36 36
  111.010 52 52
  115.054 80 80
  117.068 62 62
  121.028 169 169
  123.042 61 61
  127.051 91 91
  128.058 50 50
  129.069 28 28
  131.050 79 79
  135.040 45 45
  137.023 441 441
  145.064 203 203
  153.017 999 999
  154.020 80 80
  155.047 233 233
  157.060 28 28
  161.063 33 33
  163.038 50 50
  165.019 90 90
  166.024 31 31
  173.057 142 142
  179.033 46 46
  183.039 121 121
  184.048 44 44
  187.037 94 94
  200.044 39 39
  201.053 280 280
  202.054 36 36
  211.038 48 48
  228.041 39 39
  229.049 367 367
  230.045 53 53
  239.029 43 43
  257.040 69 69
  285.037 29 29
//