ACCESSION: MSBNK-RIKEN-PR302970
RECORD_TITLE: Apigenin; 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$NAME: Apigenin
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
CH$LINK: INCHIKEY KZNIFHPLKGYRTM-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 5.891117
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 271.0600999

PK$SPLASH: splash10-0gi3-5900000000-24ee3b0d093913e853b3
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  65.03483 69.0 69
  65.03978 192.0 192
  67.01427 254.0 254
  68.99152 97.0 97
  68.99747 321.0 321
  69.03637 62.0 62
  73.52916 39.0 39
  75.34854 52.0 52
  79.13167 88.0 88
  83.00916 45.0 45
  89.03913 73.0 73
  90.04076 47.0 47
  91.02202 43.0 43
  91.05392 1000.0 999
  91.28114 62.0 62
  92.0517 52.0 52
  92.0603 56.0 56
  93.03342 131.0 131
  93.03972 97.0 97
  93.06155 60.0 60
  97.02903 45.0 45
  101.04426 43.0 43
  103.04748 56.0 56
  103.9942 45.0 45
  111.00974 37.0 37
  114.04651 52.0 52
  115.05171 401.0 401
  116.05569 52.0 52
  116.82018 39.0 39
  117.03778 43.0 43
  119.04794 224.0 224
  119.05946 97.0 97
  121.02531 780.0 779
  125.0203 93.0 93
  126.04385 69.0 69
  127.27699 43.0 43
  128.68771 41.0 41
  131.03827 47.0 47
  131.05118 93.0 93
  133.05104 45.0 45
  136.04422 71.0 71
  139.03145 47.0 47
  139.05119 112.0 112
  139.05916 60.0 60
  140.04305 144.0 144
  140.05772 101.0 101
  141.02977 112.0 112
  141.0657 41.0 41
  141.64745 65.0 65
  145.02591 302.0 302
  145.03349 183.0 183
  145.06573 97.0 97
  146.02811 58.0 58
  147.02505 50.0 50
  150.04506 62.0 62
  151.04945 71.0 71
  152.0466 54.0 54
  152.05887 93.0 93
  153.01775 815.0 814
  155.02449 62.0 62
  155.04906 82.0 82
  156.49477 43.0 43
  168.05603 43.0 43
  169.03369 50.0 50
  197.05728 41.0 41
  271.04156 47.0 47
  271.06427 205.0 205
//