ACCESSION: MSBNK-RIKEN-PR304250
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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 3.865433
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 255.0651853

PK$SPLASH: splash10-0v00-0900000000-98954d4841017240423b
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  63.6392 24.0 24
  68.98192 23.0 23
  68.99636 29.0 29
  72.62846 29.0 29
  77.03381 24.0 24
  77.04638 23.0 23
  78.03369 24.0 24
  89.0351 24.0 24
  89.04072 46.0 46
  91.05212 65.0 65
  91.05555 25.0 25
  93.03259 43.0 43
  103.04359 46.0 46
  103.0507 26.0 26
  105.46503 25.0 25
  113.04053 20.0 20
  115.03958 27.0 27
  115.0518 558.0 557
  116.05304 161.0 161
  116.06267 20.0 20
  117.03268 30.0 30
  117.07011 20.0 20
  118.04853 46.0 46
  119.05247 34.0 34
  123.03606 29.0 29
  126.05111 30.0 30
  127.05039 124.0 124
  127.06139 46.0 46
  128.06267 534.0 533
  129.06888 114.0 114
  129.07471 34.0 34
  131.0349 52.0 52
  131.04712 126.0 126
  132.04747 24.0 24
  132.05672 20.0 20
  133.0652 23.0 23
  134.03407 25.0 25
  137.0813 33.0 33
  139.05583 25.0 25
  140.06392 59.0 59
  141.06822 49.0 49
  142.07323 21.0 21
  143.04846 221.0 221
  143.0573 99.0 99
  144.05081 21.0 21
  144.0583 27.0 27
  145.06508 25.0 25
  151.05499 155.0 155
  151.99207 21.0 21
  152.0218 39.0 39
  152.04121 45.0 45
  152.06104 1000.0 999
  153.01047 25.0 25
  153.05772 52.0 52
  153.06796 24.0 24
  153.07431 23.0 23
  154.07683 24.0 24
  155.04718 27.0 27
  155.07825 30.0 30
  157.04436 24.0 24
  157.05919 88.0 88
  157.0672 199.0 199
  158.0833 29.0 29
  163.04979 29.0 29
  164.05318 20.0 20
  164.05913 40.0 40
  167.06319 29.0 29
  168.06021 29.0 29
  169.06122 21.0 21
  170.0553 29.0 29
  170.06374 20.0 20
  171.04102 21.0 21
  171.04733 26.0 26
  171.07468 21.0 21
  181.05612 55.0 55
  181.06499 25.0 25
  185.07417 26.0 26
  210.06723 21.0 21
  225.06845 33.0 33
  226.07513 49.0 49
  227.07523 40.0 40
  255.06664 92.0 92
  255.08076 20.0 20
//