ACCESSION: MSBNK-RIKEN-PR306673
RECORD_TITLE: Maritimetin-6-O-glucoside; 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$NAME: Maritimetin-6-O-glucoside
CH$COMPOUND_CLASS: Aurone O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OCC1OC(OC2=C(O)C3=C(C=C2)C(=O)C(O3)=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2
CH$LINK: INCHIKEY SYRURBPRFQUYQS-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.996333
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 447.09328504783

PK$SPLASH: splash10-001r-0920000000-61d1ead43f001ad47b1d
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  72.20511 24.0 24
  94.00658 22.0 22
  95.01379 59.0 59
  96.01717 21.0 21
  101.03456 20.0 20
  104.02118 21.0 21
  105.03478 32.0 32
  106.00512 67.0 67
  107.00993 23.0 23
  107.01566 21.0 21
  108.0196 19.0 19
  109.02521 56.0 56
  119.02257 24.0 24
  120.83342 17.0 17
  121.02729 47.0 47
  123.00727 128.0 128
  124.02143 25.0 25
  129.06299 24.0 24
  130.0443 20.0 20
  131.68481 46.0 46
  132.02017 24.0 24
  133.02751 1000.0 999
  134.028 40.0 40
  134.03856 41.0 41
  135.04552 614.0 613
  135.05891 29.0 29
  136.04558 109.0 109
  136.05389 55.0 55
  141.06494 19.0 19
  145.06244 17.0 17
  147.00407 37.0 37
  147.0448 19.0 19
  148.01091 43.0 43
  148.01762 59.0 59
  149.0246 31.0 31
  149.98883 57.0 57
  151.00258 112.0 112
  152.00513 42.0 42
  152.01263 50.0 50
  154.0397 21.0 21
  154.04796 50.0 50
  155.05458 19.0 19
  156.05266 21.0 21
  157.05946 29.0 29
  159.04146 17.0 17
  161.01967 21.0 21
  166.04744 24.0 24
  167.05019 22.0 22
  169.02795 47.0 47
  171.04343 28.0 28
  172.05222 27.0 27
  173.06084 71.0 71
  176.00867 27.0 27
  177.01372 20.0 20
  182.03267 17.0 17
  183.03821 63.0 63
  183.05128 68.0 68
  184.03975 23.0 23
  184.04951 23.0 23
  185.05907 24.0 24
  186.06676 19.0 19
  187.04761 21.0 21
  194.04495 25.0 25
  195.0379 19.0 19
  199.03683 54.0 54
  200.04626 36.0 36
  201.05478 109.0 109
  210.02898 18.0 18
  211.03471 68.0 68
  211.04228 41.0 41
  212.04158 33.0 33
  214.06439 38.0 38
  215.03378 19.0 19
  227.02866 63.0 63
  227.04054 31.0 31
  229.04681 17.0 17
  229.05469 17.0 17
  238.02464 18.0 18
  239.03575 103.0 103
  240.0329 61.0 61
  240.04222 32.0 32
  255.02574 23.0 23
  256.02109 27.0 27
  256.03589 55.0 55
  256.04416 19.0 19
  257.02472 39.0 39
  257.04459 19.0 19
  265.0134 27.0 27
  285.03836 42.0 42
//