ACCESSION: MSBNK-RIKEN-PR304234
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$SPLASH: splash10-0gdi-1900000000-6e5a91e1b959fc6ba9ab
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  63.02847 60.0 60
  65.00277 17.0 17
  65.03869 68.0 68
  65.04309 37.0 37
  66.04616 20.0 20
  67.01815 24.0 24
  68.99773 229.0 229
  77.03765 27.0 27
  78.048 20.0 20
  79.01649 24.0 24
  83.00909 22.0 22
  89.03899 110.0 110
  91.05605 58.0 58
  93.03214 42.0 42
  93.03807 37.0 37
  99.79433 17.0 17
  101.04332 26.0 26
  103.05402 41.0 41
  105.06077 18.0 18
  107.0468 36.0 36
  108.05137 20.0 20
  114.04326 17.0 17
  115.04005 31.0 31
  115.05295 1000.0 999
  116.05686 79.0 79
  118.99954 17.0 17
  119.04154 36.0 36
  119.05014 28.0 28
  121.02792 81.0 81
  122.03888 17.0 17
  125.03658 24.0 24
  126.0471 34.0 34
  127.05499 335.0 335
  128.04497 25.0 25
  128.06297 633.0 632
  129.06052 96.0 96
  129.06622 90.0 90
  129.073 32.0 32
  131.04454 83.0 83
  131.05128 102.0 102
  132.05103 41.0 41
  135.03122 22.0 22
  139.04587 19.0 19
  139.05685 46.0 46
  140.05814 45.0 45
  141.06952 164.0 164
  141.07993 15.0 15
  142.04396 23.0 23
  143.02815 33.0 33
  143.04498 123.0 123
  143.05379 137.0 137
  144.04636 33.0 33
  144.05823 82.0 82
  145.02849 21.0 21
  145.05983 23.0 23
  145.6718 21.0 21
  149.03528 20.0 20
  150.04095 19.0 19
  150.04645 29.0 29
  151.04315 29.0 29
  151.05298 91.0 91
  152.06126 676.0 675
  153.0667 195.0 195
  153.07628 42.0 42
  154.03767 17.0 17
  157.05688 63.0 63
  157.06723 149.0 149
  158.07115 23.0 23
  159.06609 20.0 20
  162.04422 47.0 47
  163.05296 46.0 46
  165.07828 22.0 22
  169.0799 26.0 26
  170.06471 35.0 35
  171.03474 35.0 35
  171.04425 106.0 106
  171.05417 28.0 28
  181.05095 21.0 21
  181.06787 70.0 70
  182.0661 22.0 22
  187.08124 22.0 22
  200.04759 18.0 18
  209.0574 17.0 17
  227.06277 38.0 38
  255.0658 20.0 20
//