ACCESSION: MSBNK-RIKEN-PR302229
RECORD_TITLE: Luteolin; 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$NAME: Luteolin
CH$COMPOUND_CLASS: Flavones
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.239
CH$SMILES: OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC(O)=C(O)C=C1
CH$IUPAC: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
CH$LINK: INCHIKEY IQPNAANSBPBGFQ-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 5.335383
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 287.0550145

PK$SPLASH: splash10-0f79-5900000000-897979a7948b2413ca2d
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  63.02432 42.0 42
  67.01955 241.0 241
  68.99669 379.0 379
  69.02942 38.0 38
  69.62658 31.0 31
  71.24132 30.0 30
  77.03741 82.0 82
  79.05196 154.0 154
  81.02462 70.0 70
  81.03401 101.0 101
  82.03726 58.0 58
  87.02093 175.0 175
  89.02891 68.0 68
  89.03567 355.0 355
  89.04148 530.0 529
  90.00313 37.0 37
  90.0336 30.0 30
  90.04122 44.0 44
  91.00848 51.0 51
  91.01283 42.0 42
  91.05852 61.0 61
  97.02938 86.0 86
  98.03192 45.0 45
  107.04816 63.0 63
  109.02826 45.0 45
  110.74108 33.0 33
  110.99725 58.0 58
  111.01292 38.0 38
  111.03848 65.0 65
  115.01481 52.0 52
  115.03168 68.0 68
  115.04218 44.0 44
  115.05216 51.0 51
  115.05882 73.0 73
  117.02864 166.0 166
  117.03598 79.0 79
  117.04222 56.0 56
  118.02705 40.0 40
  121.02354 42.0 42
  123.01914 38.0 38
  125.03879 49.0 49
  127.05261 44.0 44
  127.05951 75.0 75
  128.05551 65.0 65
  128.06117 178.0 178
  129.07288 35.0 35
  130.48288 44.0 44
  131.0504 38.0 38
  131.55528 47.0 47
  133.02119 45.0 45
  133.03024 37.0 37
  135.00818 63.0 63
  135.04614 163.0 163
  136.02045 35.0 35
  137.02036 198.0 198
  139.04794 115.0 115
  139.05769 234.0 234
  140.02061 51.0 51
  140.05966 107.0 107
  143.00961 37.0 37
  145.06888 98.0 98
  147.9057 61.0 61
  152.05783 49.0 49
  153.0188 1000.0 999
  153.03564 66.0 66
  155.02208 91.0 91
  155.0473 47.0 47
  155.06136 77.0 77
  157.0192 56.0 56
  161.01472 30.0 30
  161.02571 288.0 288
  171.04982 150.0 150
  174.03072 35.0 35
  179.03452 77.0 77
  184.03801 42.0 42
  187.03664 105.0 105
  204.03815 35.0 35
  205.3721 42.0 42
  211.04391 49.0 49
  212.04755 37.0 37
  218.0565 42.0 42
  244.58731 30.0 30
//