ACCESSION: MSBNK-RIKEN-PR308302
RECORD_TITLE: Apigeninidin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Apigeninidin
CH$COMPOUND_CLASS: 7-hydroxyflavonoids
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.241
CH$SMILES: OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC([O-])=C2C=C1
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14/h1-8H,(H2-,16,17,18)
CH$LINK: INCHIKEY ZKMZBAABQFUXFE-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.86845
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 253.05063234783

PK$SPLASH: splash10-00lr-0920000000-6c27f582642650410838
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  89.03393 46.0 46
  89.04036 38.0 38
  91.01833 48.0 48
  93.03085 38.0 38
  105.03197 99.0 99
  116.02341 44.0 44
  116.92511 42.0 42
  117.034 847.0 846
  118.03954 42.0 42
  129.03334 40.0 40
  131.01166 42.0 42
  133.02567 59.0 59
  133.03191 61.0 61
  138.04286 48.0 48
  141.02986 44.0 44
  141.03676 44.0 44
  141.06999 38.0 38
  143.04855 296.0 296
  147.87592 38.0 38
  152.0575 115.0 115
  154.04132 82.0 82
  155.0518 132.0 132
  156.0513 34.0 34
  156.05704 107.0 107
  157.06583 42.0 42
  158.03758 40.0 40
  159.04352 40.0 40
  165.02911 38.0 38
  165.0455 44.0 44
  165.0692 48.0 48
  166.03391 40.0 40
  166.04454 38.0 38
  167.05038 224.0 224
  168.06308 50.0 50
  169.06689 42.0 42
  172.62114 42.0 42
  180.05574 1000.0 999
  181.02759 57.0 57
  181.05534 80.0 80
  181.06424 161.0 161
  182.03157 161.0 161
  182.03867 174.0 174
  182.06255 40.0 40
  183.04092 99.0 99
  183.04955 65.0 65
  184.04654 42.0 42
  185.05661 86.0 86
  185.0654 128.0 128
  195.04243 42.0 42
  197.04575 44.0 44
  207.03897 42.0 42
  208.05478 126.0 126
  209.0531 38.0 38
  209.06435 44.0 44
  210.03249 746.0 745
  211.02652 38.0 38
  212.04309 38.0 38
  212.05434 78.0 78
  225.05177 101.0 101
  238.03069 59.0 59
  253.05069 145.0 145
//