ACCESSION: MSBNK-RIKEN-PR311106
RECORD_TITLE: Carboline metabolite (C26H30N2O10); 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$NAME: Carboline metabolite (C26H30N2O10)
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₂₆H₃₀N₂O₁₀
CH$EXACT_MASS: 530.53
CH$SMILES: O=C3C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC4C(=O)NC=5C=CC=CC=5(C(=O)CCN34)
CH$IUPAC: InChI=1S/C26H30N2O10/c1-2-12-14-9-17-23(34)27-16-6-4-3-5-13(16)18(30)7-8-28(17)24(35)15(14)11-36-25(12)38-26-22(33)21(32)20(31)19(10-29)37-26/h2-6,11-12,14,17,19-22,25-26,29,31-33H,1,7-10H2,(H,27,34)
CH$LINK: INCHIKEY VRNUZAWFZDQEGN-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 3.77
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 531.1981

PK$SPLASH: splash10-014i-0529000000-8d4a24e4e0f832f14fe1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  124.0318 84.0 152
  124.04176 148.0 268
  125.0397 22.0 40
  130.07111 22.0 40
  148.06798 48.0 87
  148.07721 177.0 321
  149.06549 16.0 29
  162.06018 18.0 33
  165.05211 16.0 29
  176.06435 17.0 31
  176.07292 82.0 149
  194.07701 16.0 29
  194.09695 27.0 49
  195.08856 20.0 36
  222.08458 17.0 31
  247.84949 18.0 33
  271.11194 44.0 80
  271.13089 16.0 29
  272.12613 37.0 67
  281.07568 27.0 49
  287.11111 19.0 34
  297.07428 16.0 29
  299.10907 42.0 76
  299.11993 68.0 123
  309.12201 16.0 29
  341.1456 33.0 60
  351.13168 23.0 42
  351.15732 41.0 74
  369.11978 68.0 123
  369.14127 551.0 999
  369.16327 157.0 285
  370.12747 17.0 31
  370.15051 154.0 279
  370.16705 45.0 82
  371.15195 17.0 31
  399.30045 38.0 69
//