ACCESSION: MSBNK-RIKEN-PR311102
RECORD_TITLE: Carboline metabolite (C26H28N2O10); 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$NAME: Carboline metabolite (C26H28N2O10)
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₂₆H₂₈N₂O₁₀
CH$EXACT_MASS: 528.514
CH$SMILES: O=C(O)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC3=NC=CC=4C=5C=C(O)C=CC=5(NC3=4)
CH$IUPAC: InChI=1S/C26H28N2O10/c1-2-12-14(8-18-20-13(5-6-27-18)15-7-11(30)3-4-17(15)28-20)16(24(34)35)10-36-25(12)38-26-23(33)22(32)21(31)19(9-29)37-26/h2-7,10,12,14,19,21-23,25-26,28-33H,1,8-9H2,(H,34,35)
CH$LINK: INCHIKEY SDJXJLVNEMUOTE-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 3.69
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 529.182

PK$SPLASH: splash10-01b9-0419000000-0130916adcfd104e2c88
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  124.03975 433.0 353
  125.04384 36.0 29
  130.06134 16.0 13
  130.06848 20.0 16
  142.93156 33.0 27
  145.05542 16.0 13
  146.05292 16.0 13
  148.07179 153.0 125
  148.07881 86.0 70
  149.08171 34.0 28
  158.05589 16.0 13
  160.05447 20.0 16
  171.09821 18.0 15
  175.08449 18.0 15
  176.06654 36.0 29
  176.0755 34.0 28
  176.96846 16.0 13
  194.07414 44.0 36
  194.08864 16.0 13
  206.08974 18.0 15
  209.08278 16.0 13
  214.05717 18.0 15
  243.09018 21.0 17
  271.09705 32.0 26
  271.10837 100.0 82
  271.12045 34.0 28
  272.11078 66.0 54
  279.0878 35.0 29
  289.74872 20.0 16
  295.13037 16.0 13
  299.09921 60.0 49
  300.09409 16.0 13
  300.1178 30.0 24
  301.10413 18.0 15
  309.11646 20.0 16
  321.08618 16.0 13
  322.1221 21.0 17
  325.12817 19.0 15
  334.1189 27.0 22
  341.12299 16.0 13
  341.15167 24.0 20
  343.17465 16.0 13
  351.12729 16.0 13
  351.1427 18.0 15
  368.83365 17.0 14
  369.14551 1225.0 999
  369.17438 43.0 35
  369.19131 16.0 13
  370.12512 34.0 28
  370.14758 389.0 317
  371.14377 16.0 13
  371.1618 26.0 21
//