ACCESSION: MSBNK-RIKEN-PR311101
RECORD_TITLE: Carboline metabolite (C26H26N2O8); 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$NAME: Carboline metabolite (C26H26N2O8)
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₂₆H₂₆N₂O₈
CH$EXACT_MASS: 494.5
CH$SMILES: O=C3C7=C(C=C4C=2NC1=CC=CC=C1C=2CCN34)C(C=C)C5OC7(OC6C(O5)OC(CO)C(O)C6(O))
CH$IUPAC: InChI=1S/C26H26N2O8/c1-2-11-14-9-16-19-13(12-5-3-4-6-15(12)27-19)7-8-28(16)23(32)18(14)25-34-22-21(31)20(30)17(10-29)33-26(22)36-24(11)35-25/h2-6,9,11,17,20-22,24-27,29-31H,1,7-8,10H2
CH$LINK: INCHIKEY QBVLOMJKKLVAPJ-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 5.46
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 495.1773

PK$SPLASH: splash10-03di-0092100000-55fc7f3fd982826f9320
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  158.08241 20.0 126
  169.07961 24.0 152
  207.09671 18.0 114
  244.09631 18.0 114
  247.08873 20.0 126
  261.06958 39.0 247
  263.0773 158.0 999
  264.06387 17.0 107
  264.08047 16.0 101
  264.09149 18.0 114
  265.10062 50.0 316
  266.10873 18.0 114
  285.08566 16.0 101
  285.11319 16.0 101
  287.11658 18.0 114
  304.11826 34.0 215
  315.11264 34.0 215
  316.11444 17.0 107
  317.11935 19.0 120
  362.26425 21.0 133
  494.18085 41.0 259
  495.15735 35.0 221
//