ACCESSION: MSBNK-RIKEN-PR302990
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$SPLASH: splash10-0udl-3900000000-101d9430095485e42b2c
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  65.0396 39.0 39
  65.04467 31.0 31
  66.44695 58.0 58
  67.021 40.0 40
  68.99242 27.0 27
  68.9966 40.0 40
  69.00106 31.0 31
  69.03329 56.0 56
  75.02665 34.0 34
  81.03368 72.0 72
  83.01089 31.0 31
  88.70135 34.0 34
  90.04435 61.0 61
  91.01158 50.0 50
  91.02175 56.0 56
  91.05286 243.0 243
  91.05802 256.0 256
  92.06134 43.0 43
  93.03365 55.0 55
  94.02106 31.0 31
  94.81652 27.0 27
  97.02624 34.0 34
  102.05062 27.0 27
  107.07176 27.0 27
  115.04165 53.0 53
  115.05725 88.0 88
  117.01965 37.0 37
  117.02649 55.0 55
  117.03522 74.0 74
  119.03919 61.0 61
  119.0488 169.0 169
  119.05601 59.0 59
  120.02248 43.0 43
  120.0471 61.0 61
  121.01714 37.0 37
  121.02747 135.0 135
  121.03795 103.0 103
  125.01841 45.0 45
  126.02386 42.0 42
  128.05693 66.0 66
  129.01283 27.0 27
  131.08942 32.0 32
  137.03654 29.0 29
  139.04802 43.0 43
  139.05432 114.0 114
  141.07558 76.0 76
  143.04652 100.0 100
  144.05573 27.0 27
  145.01137 92.0 92
  145.02382 211.0 211
  145.03362 56.0 56
  145.04214 51.0 51
  150.04802 56.0 56
  152.05814 35.0 35
  152.06725 43.0 43
  153.01888 1000.0 999
  154.01918 27.0 27
  155.05191 58.0 58
  160.04707 27.0 27
  160.05409 63.0 63
  163.0519 64.0 64
  168.06053 58.0 58
  179.04019 56.0 56
  199.86734 27.0 27
  200.0587 40.0 40
  242.06186 40.0 40
  271.06128 40.0 40
//