ACCESSION: MSBNK-RIKEN-PR311105
RECORD_TITLE: Carboline metabolite (C26H28N2O9); 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$NAME: Carboline metabolite (C26H28N2O9)
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₂₆H₂₈N₂O₉
CH$EXACT_MASS: 512.515
CH$SMILES: O=C4C6=C(O)OC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C6(C=C5C=3NC2=CC=CC=C2C=3CCN45)
CH$IUPAC: InChI=1S/C26H28N2O9/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(33)18(14)24(34)36-25(11)37-26-22(32)21(31)20(30)17(10-29)35-26/h2-6,9,11,14,17,20-22,25-27,29-32,34H,1,7-8,10H2
CH$LINK: INCHIKEY QJMQBJILYFAVTF-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 5.07
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 513.1904

PK$SPLASH: splash10-03di-0092410000-b22c64c6dbc046e809b4
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  127.03921 20.0 4
  143.24747 21.0 4
  152.22453 16.0 3
  176.06033 17.0 3
  183.08804 71.0 13
  186.07838 21.0 4
  205.0676 24.0 4
  207.08434 19.0 4
  208.09236 17.0 3
  209.40195 16.0 3
  217.07077 20.0 4
  217.12325 16.0 3
  219.14001 18.0 3
  219.15076 55.0 10
  233.52289 22.0 4
  235.08728 469.0 87
  236.08896 99.0 18
  236.10657 17.0 3
  237.09805 17.0 3
  245.10651 36.0 7
  245.12207 37.0 7
  246.10574 26.0 5
  247.08859 35.0 7
  248.09624 16.0 3
  261.05316 17.0 3
  261.0705 157.0 29
  262.06943 17.0 3
  262.11597 16.0 3
  262.76544 17.0 3
  262.87814 16.0 3
  263.02408 17.0 3
  263.08176 5368.0 999
  263.12564 30.0 6
  264.0473 17.0 3
  264.08517 925.0 172
  264.46664 16.0 3
  265.0878 88.0 16
  265.09918 32.0 6
  266.09528 18.0 3
  266.76068 16.0 3
  273.04733 24.0 4
  279.05774 17.0 3
  280.09125 16.0 3
  281.08691 34.0 6
  281.10394 37.0 7
  282.06702 18.0 3
  282.09729 21.0 4
  287.12762 16.0 3
  287.34973 16.0 3
  288.10623 16.0 3
  288.11789 18.0 3
  297.10757 26.0 5
  308.6377 24.0 4
  315.11182 88.0 16
  315.1221 23.0 4
  333.12381 1288.0 240
  334.11865 185.0 34
  334.13162 200.0 37
  335.13623 17.0 3
  350.03836 22.0 4
  351.13049 143.0 27
  351.1481 101.0 19
  352.10318 24.0 4
  352.12833 35.0 7
  352.14999 54.0 10
  358.17072 17.0 3
  368.47995 18.0 3
  384.90396 17.0 3
  390.51648 16.0 3
  442.81827 16.0 3
  495.13126 16.0 3
  495.17422 2416.0 450
  496.14963 70.0 13
  496.17218 433.0 81
  496.18671 436.0 81
  496.75485 20.0 4
  497.14575 16.0 3
  497.18127 90.0 17
  497.20032 47.0 9
  498.18906 33.0 6
  508.54337 17.0 3
  513.08929 17.0 3
  513.18195 1338.0 249
//