MassBank Record: MSBNK-RIKEN-PR309353
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
//