ACCESSION: MSBNK-RIKEN-PR311108
RECORD_TITLE: Paratunamide D (not validated); 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$NAME: Paratunamide D (not validated)
CH$COMPOUND_CLASS: Carbolines
CH$FORMULA: C₂₆H₃₂N₂O₁₁
CH$EXACT_MASS: 548.545
CH$SMILES: O=C3C2=COC(OC1OC(CO)C(O)C(O)C1(O))C(C=C)C2CC(O)N3CCC5(O)(C(=O)NC=4C=CC=CC=45)
CH$IUPAC: InChI=1S/C26H32N2O11/c1-2-12-13-9-18(30)28(8-7-26(36)15-5-3-4-6-16(15)27-25(26)35)22(34)14(13)11-37-23(12)39-24-21(33)20(32)19(31)17(10-29)38-24/h2-6,11-13,17-21,23-24,29-33,36H,1,7-10H2,(H,27,35)
CH$LINK: INCHIKEY QPIBCHJEPFSMPX-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 4.99
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 549.2112

PK$SPLASH: splash10-0005-0493060000-53d83ef844fd31234a8f
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  100.15327 16.0 5
  103.81915 58.0 20
  105.4728 19.0 6
  106.05567 36.0 12
  108.083 20.0 7
  123.08617 21.0 7
  124.03566 102.0 35
  124.05061 16.0 5
  124.45235 25.0 8
  130.05836 19.0 6
  130.06564 64.0 22
  130.07121 27.0 9
  142.04951 30.0 10
  145.19806 16.0 5
  145.29482 23.0 8
  148.05693 28.0 9
  148.07191 175.0 59
  148.07941 294.0 100
  149.07639 38.0 13
  149.31007 16.0 5
  152.02769 16.0 5
  152.11369 21.0 7
  153.01332 17.0 6
  154.04018 19.0 6
  161.08279 17.0 6
  170.03717 81.0 27
  170.04782 532.0 180
  171.03571 16.0 5
  171.04362 17.0 6
  171.05168 17.0 6
  172.05753 18.0 6
  176.07529 65.0 22
  177.048 18.0 6
  178.09033 33.0 11
  182.04021 16.0 5
  182.04907 21.0 7
  194.07535 20.0 7
  195.10085 18.0 6
  196.04868 16.0 5
  196.06593 16.0 5
  206.07574 17.0 6
  206.08583 61.0 21
  208.09256 19.0 6
  208.41728 21.0 7
  210.09598 16.0 5
  222.0661 34.0 12
  222.08427 16.0 5
  223.07037 17.0 6
  224.05032 313.0 106
  224.065 188.0 64
  224.08594 107.0 36
  224.09862 70.0 24
  225.06313 77.0 26
  225.08278 17.0 6
  234.07555 34.0 12
  234.08615 16.0 5
  240.0813 295.0 100
  240.09436 222.0 75
  241.08876 93.0 32
  242.08693 30.0 10
  250.09645 21.0 7
  251.88167 16.0 5
  252.05391 17.0 6
  252.07216 209.0 71
  252.08795 297.0 101
  252.12628 18.0 6
  253.06111 18.0 6
  253.38155 30.0 10
  254.09149 19.0 6
  254.10481 17.0 6
  256.09848 19.0 6
  265.97281 16.0 5
  267.10892 16.0 5
  273.08798 16.0 5
  274.11029 16.0 5
  276.09232 16.0 5
  276.19055 20.0 7
  281.1272 29.0 10
  294.06522 21.0 7
  294.09744 1597.0 541
  295.08759 25.0 8
  295.10199 98.0 33
  295.11456 63.0 21
  295.99539 16.0 5
  296.07986 16.0 5
  296.11472 38.0 13
  314.56451 25.0 8
  317.12311 45.0 15
  318.11172 17.0 6
  337.91034 23.0 8
  338.60358 28.0 9
  369.14359 16.0 5
  369.16309 21.0 7
  387.15652 1218.0 413
  388.11453 19.0 6
  388.16 235.0 80
  388.18311 33.0 11
  389.16425 18.0 6
  429.89319 16.0 5
  455.02695 16.0 5
  456.14621 70.0 24
  457.13895 18.0 6
  458.14035 16.0 5
  466.08014 20.0 7
  496.35263 17.0 6
  547.22968 16.0 5
  549.16925 66.0 22
  549.20752 2947.0 999
//