ACCESSION: MSBNK-RIKEN-PR304044
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$SPLASH: splash10-014i-0900000000-15995df0adde8549caab
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  68.9907 21.0 21
  68.99925 42.0 42
  77.03933 44.0 44
  79.01891 19.0 19
  81.03382 38.0 38
  83.0223 21.0 21
  87.02213 28.0 28
  89.04011 81.0 81
  91.05412 19.0 19
  92.05638 22.0 22
  101.03803 31.0 31
  102.04726 39.0 39
  103.04807 32.0 32
  104.05598 18.0 18
  109.02566 55.0 55
  109.03265 82.0 82
  110.03255 19.0 19
  113.03677 84.0 84
  113.04517 19.0 19
  114.04529 37.0 37
  114.0557 31.0 31
  115.04182 20.0 20
  115.0553 1000.0 999
  115.13392 18.0 18
  116.06008 77.0 77
  121.03046 22.0 22
  122.03091 21.0 21
  125.03888 21.0 21
  126.03715 27.0 27
  126.0477 21.0 21
  127.01422 22.0 22
  127.05318 282.0 282
  128.05511 70.0 70
  128.06935 21.0 21
  129.07285 21.0 21
  131.04692 21.0 21
  139.05249 157.0 157
  139.06236 34.0 34
  140.04553 21.0 21
  140.05852 24.0 24
  140.06584 64.0 64
  141.06221 39.0 39
  141.06972 52.0 52
  141.07703 102.0 102
  141.89519 18.0 18
  142.02443 18.0 18
  142.07564 18.0 18
  142.08536 26.0 26
  145.05771 19.0 19
  147.04111 47.0 47
  147.05347 29.0 29
  149.02473 26.0 26
  150.02794 22.0 22
  150.03703 158.0 158
  150.05312 30.0 30
  151.01514 23.0 23
  151.04785 58.0 58
  151.06047 46.0 46
  152.05428 48.0 48
  152.06834 48.0 48
  152.07262 19.0 19
  153.06737 31.0 31
  153.37747 18.0 18
  154.04759 35.0 35
  155.04466 112.0 112
  155.05844 39.0 39
  158.06885 19.0 19
  159.02798 60.0 60
  159.04538 128.0 128
  162.04449 18.0 18
  163.02042 20.0 20
  165.02563 23.0 23
  168.04347 20.0 20
  168.05397 48.0 48
  168.05919 22.0 22
  169.06628 38.0 38
  171.05421 32.0 32
  173.06862 34.0 34
  184.04877 26.0 26
  187.05264 19.0 19
  188.04878 19.0 19
  197.04436 20.0 20
  215.05156 18.0 18
  224.03867 19.0 19
  242.0621 18.0 18
  271.05087 30.0 30
//