ACCESSION: MSBNK-RIKEN-PR304060
RECORD_TITLE: Luteolinidin; 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$NAME: Luteolinidin
CH$COMPOUND_CLASS: 7-hydroxyflavonoids
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: OC1=CC(O)=C2C=CC(=[O+]C2=C1)C1=CC([O-])=C(O)C=C1
CH$IUPAC: InChI=1S/C15H10O5/c16-9-6-12(18)10-2-4-14(20-15(10)7-9)8-1-3-11(17)13(19)5-8/h1-7H,(H3-,16,17,18,19)
CH$LINK: INCHIKEY GDNIGMNXEKGFIP-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 3.598017
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$SPLASH: splash10-014i-0900000000-0b8b940b7af7704f4dbc
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  63.0242 18.0 18
  68.99083 21.0 21
  69.0006 16.0 16
  74.00985 24.0 24
  77.00016 23.0 23
  77.03071 15.0 15
  77.03852 129.0 129
  78.04369 18.0 18
  81.03363 18.0 18
  81.03839 18.0 18
  89.0397 141.0 141
  91.0577 21.0 21
  92.05722 17.0 17
  101.0372 15.0 15
  103.05839 50.0 50
  104.06696 31.0 31
  107.04804 24.0 24
  109.0248 34.0 34
  113.03997 170.0 170
  114.0393 18.0 18
  114.04785 19.0 19
  115.03727 58.0 58
  115.05515 1000.0 999
  116.04524 19.0 19
  116.05238 36.0 36
  116.06089 43.0 43
  117.07217 20.0 20
  117.77543 16.0 16
  118.04372 18.0 18
  118.06851 17.0 17
  118.07775 17.0 17
  121.02183 15.0 15
  121.03486 16.0 16
  123.04006 20.0 20
  126.04575 15.0 15
  126.05152 23.0 23
  127.05367 256.0 256
  127.06324 70.0 70
  128.06209 54.0 54
  128.06935 78.0 78
  129.03125 15.0 15
  129.05965 19.0 19
  130.07436 37.0 37
  131.04872 56.0 56
  135.00829 18.0 18
  137.04565 22.0 22
  139.05003 97.0 97
  139.05653 109.0 109
  139.35501 15.0 15
  140.05525 23.0 23
  140.06636 42.0 42
  141.00999 16.0 16
  141.02872 16.0 16
  141.0365 55.0 55
  141.05301 16.0 16
  141.06708 208.0 208
  141.07664 108.0 108
  142.07555 23.0 23
  143.05554 21.0 21
  144.05627 15.0 15
  147.04271 18.0 18
  150.03793 65.0 65
  150.04272 110.0 110
  150.05096 17.0 17
  151.03157 21.0 21
  151.04286 18.0 18
  151.05635 206.0 206
  151.74068 19.0 19
  152.06299 75.0 75
  153.06645 16.0 16
  153.76859 15.0 15
  154.07059 15.0 15
  155.05174 94.0 94
  156.05759 16.0 16
  157.06456 27.0 27
  159.04167 34.0 34
  159.04774 40.0 40
  160.05336 29.0 29
  164.04543 17.0 17
  168.05667 89.0 89
  169.06273 66.0 66
  171.03067 21.0 21
  171.04941 15.0 15
  172.05157 28.0 28
  173.06528 23.0 23
  179.03838 73.0 73
  179.05067 54.0 54
  180.05542 16.0 16
  187.03555 18.0 18
  187.04376 61.0 61
  188.04164 15.0 15
  191.04701 16.0 16
  196.04454 18.0 18
  197.06886 16.0 16
  197.38443 17.0 17
  201.05078 17.0 17
  208.05466 31.0 31
  213.04645 15.0 15
  213.06764 41.0 41
  214.05801 16.0 16
  243.0598 18.0 18
  271.05542 16.0 16
//