ACCESSION: MSBNK-RIKEN-PR310657
RECORD_TITLE: Germinaline; 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-1

CH$NAME: Germinaline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₉H₆₁NO₁₃
CH$EXACT_MASS: 751.911
CH$SMILES: CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(CC(O)C3C12O)C4(C)CCC5OC(=O)C(C)(O)C(C)OC(C)=O
CH$IUPAC: InChI=1S/C39H61NO13/c1-9-19(3)32(44)52-31-29(43)28-22(17-40-16-18(2)10-11-26(40)36(28,8)47)23-15-37-30(38(23,31)48)24(42)14-25-34(37,6)13-12-27(39(25,49)53-37)51-33(45)35(7,46)20(4)50-21(5)41/h18-20,22-31,42-43,46-49H,9-17H2,1-8H3
CH$LINK: INCHIKEY CPINTEKYWNYXNP-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 5.04
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 752.42157

PK$SPLASH: splash10-0udi-0000003900-d3c2eae46536d1db6af7
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  63.94351 27.0 5
  98.09578 24.0 4
  99.04277 27.0 5
  112.79921 23.0 4
  117.05763 20.0 3
  128.10831 27.0 5
  154.12161 61.0 10
  154.13666 20.0 3
  177.14847 21.0 4
  287.69275 26.0 4
  352.22348 27.0 5
  377.37289 30.0 5
  378.50253 38.0 6
  392.23575 17.0 3
  409.01361 33.0 6
  420.24817 40.0 7
  420.26276 20.0 3
  438.25308 38.0 6
  438.28156 29.0 5
  439.27563 23.0 4
  444.93121 36.0 6
  456.23926 40.0 7
  456.27316 120.0 20
  457.2659 18.0 3
  457.28439 25.0 4
  462.04807 26.0 4
  468.54556 20.0 3
  474.28613 19.0 3
  508.34033 20.0 3
  522.27667 18.0 3
  522.42743 20.0 3
  554.33966 32.0 5
  555.328 21.0 4
  558.3302 38.0 6
  558.34601 51.0 9
  558.39111 30.0 5
  559.30737 20.0 3
  559.33148 24.0 4
  560.35663 18.0 3
  560.37372 22.0 4
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  572.88885 23.0 4
  577.3559 17.0 3
  579.31934 22.0 4
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  597.31879 23.0 4
  597.341 22.0 4
  614.27698 17.0 3
  614.31866 440.0 75
  614.3595 137.0 23
  615.29175 17.0 3
  615.30511 47.0 8
  615.34253 76.0 13
  615.3656 46.0 8
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  632.29199 37.0 6
  632.30737 94.0 16
  632.3468 360.0 61
  632.37854 148.0 25
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  734.35242 38.0 6
  734.38306 281.0 48
  734.41101 637.0 108
  734.43964 210.0 36
  734.53656 18.0 3
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  735.42218 120.0 20
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  751.91888 18.0 3
  752.14471 21.0 4
  752.24011 28.0 5
  752.32971 57.0 10
  752.42072 5894.0 999
//