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MassBank Record: MSBNK-RIKEN-PR309353

Coumarin base + 1O, 1MeO, O-(C26H31O12); LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR309353
RECORD_TITLE: Coumarin base + 1O, 1MeO, O-(C26H31O12); 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: Annotation level-3

CH$NAME: Coumarin base + 1O, 1MeO, O-(C26H31O12)
CH$COMPOUND_CLASS: Coumarin and derivatives
CH$FORMULA: C36H38O16
CH$EXACT_MASS: 726.684
CH$SMILES: COC1=C(OC2C(O)C(O)C(C)OC2OC2CC(OC3=CC(O)=C(C(=O)CCC4=CC=C(O)C=C4)C(O)=C3)OC(O)C2O)C=C2OC(=O)C=CC2=C1
CH$IUPAC: InChI=1S/C36H38O16/c1-16-31(42)33(44)34(50-26-14-24-18(11-25(26)46-2)6-10-28(41)49-24)36(47-16)51-27-15-29(52-35(45)32(27)43)48-20-12-22(39)30(23(40)13-20)21(38)9-5-17-3-7-19(37)8-4-17/h3-4,6-8,10-14,16,27,29,31-37,39-40,42-45H,5,9,15H2,1-2H3
CH$LINK: INCHIKEY UAMRWBMUOAVLAI-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.62
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 725.2065

PK$SPLASH: splash10-0006-0900030000-4261e24b8f6098f1ab58
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  136.6593 18.0 8
  143.02579 21.0 10
  150.03947 28.0 13
  165.06335 19.0 9
  175.03494 20.0 9
  176.00941 147.0 68
  176.01711 117.0 54
  177.01921 109.0 50
  191.03423 2162.0 999
  191.07387 18.0 8
  192.0383 366.0 169
  193.04871 80.0 37
  194.05211 23.0 11
  195.05424 23.0 11
  217.04933 20.0 9
  235.0616 18.0 8
  236.06969 49.0 23
  237.05687 18.0 8
  253.09877 26.0 12
  295.06836 18.0 8
  295.08469 33.0 15
  337.08563 58.0 27
  337.10132 39.0 18
  338.08859 21.0 10
  339.10031 20.0 9
  341.1207 18.0 8
  383.49026 20.0 9
  389.12192 40.0 18
  404.91348 18.0 8
  419.26895 21.0 10
  432.1293 39.0 18
  432.15576 23.0 11
  446.76498 18.0 8
  485.15234 22.0 10
  487.14407 22.0 10
  519.85211 18.0 8
  530.12787 18.0 8
  533.16046 539.0 249
  533.17896 105.0 49
  534.15222 133.0 61
  534.17133 187.0 86
  535.17273 114.0 53
  650.01868 21.0 10
  724.95087 24.0 11
  725.19568 92.0 43
  725.22479 159.0 73
//

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