ACCESSION: MSBNK-RIKEN-PR302950
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$SPLASH: splash10-0fr7-4900000000-92938b01bbef4f95a59d
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  56.02363 48.0 48
  63.0214 51.0 51
  65.03684 62.0 62
  66.9453 65.0 65
  67.01664 198.0 198
  67.02112 191.0 191
  67.0254 90.0 90
  68.99195 157.0 157
  68.99619 85.0 85
  69.0013 131.0 131
  69.02853 55.0 55
  69.63499 51.0 51
  72.7774 39.0 39
  77.03606 62.0 62
  79.01962 85.0 85
  81.02662 69.0 69
  89.03121 46.0 46
  89.04381 62.0 62
  91.01237 69.0 69
  91.05343 1000.0 999
  93.0349 129.0 129
  94.03739 51.0 51
  97.02732 62.0 62
  97.03248 147.0 147
  102.04276 39.0 39
  109.37012 55.0 55
  110.99759 85.0 85
  111.01066 81.0 81
  112.97898 67.0 67
  113.0372 62.0 62
  115.05309 166.0 166
  115.06154 113.0 113
  116.05443 53.0 53
  117.03386 224.0 224
  117.03796 65.0 65
  118.03635 46.0 46
  119.04427 334.0 334
  120.05223 76.0 76
  121.00709 48.0 48
  121.02003 143.0 143
  121.02584 263.0 263
  121.03353 48.0 48
  125.01456 46.0 46
  126.0396 94.0 94
  131.04317 48.0 48
  135.01454 104.0 104
  139.05388 101.0 101
  140.05162 171.0 171
  141.02986 65.0 65
  141.03555 83.0 83
  141.05151 55.0 55
  141.06795 143.0 143
  143.04559 69.0 69
  145.00775 173.0 173
  145.02242 417.0 417
  145.03693 318.0 318
  146.03726 106.0 106
  152.05542 69.0 69
  153.00435 69.0 69
  153.01613 827.0 826
  154.01485 53.0 53
  154.02213 120.0 120
  155.03838 46.0 46
  155.05241 48.0 48
  156.06105 71.0 71
  162.04756 46.0 46
  163.04391 60.0 60
  164.06697 60.0 60
  168.05292 55.0 55
  168.06458 55.0 55
  168.17358 46.0 46
  169.03143 53.0 53
  173.06735 85.0 85
  195.04515 65.0 65
  199.55835 41.0 41
  208.78893 46.0 46
  213.04027 69.0 69
  230.05164 39.0 39
  242.05373 51.0 51
//