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MassBank Record: PR300200

Gardnutine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR300200
RECORD_TITLE: Gardnutine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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: registered in RIKEN PlaSMA

CH$NAME: Gardnutine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C20H22N2O2
CH$EXACT_MASS: 322.408
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)[C@@H]2CC3C4CO[C@H]1[C@@H]4N2C\C3=C\C
CH$IUPAC: InChI=1S/C20H22N2O2/c1-3-10-8-22-16-7-13(10)14-9-24-20(19(14)22)17-12-5-4-11(23-2)6-15(12)21-18(16)17/h3-6,13-14,16,19-21H,7-9H2,1-2H3/b10-3-/t13?,14?,16-,19+,20+/m0/s1
CH$LINK: INCHIKEY XJTWLFBHBFSVRS-CRJBWSHOSA-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 4.419867
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 323.1754044

PK$SPLASH: splash10-00di-0459000000-22b8e1bb92c14edefc90
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  93.05857 7.0 7
  94.05851 7.0 7
  94.06474 22.0 22
  120.08086 65.0 65
  121.08537 16.0 16
  122.09631 148.0 148
  123.10001 16.0 16
  134.09732 9.0 9
  146.09706 6.0 6
  148.07661 9.0 9
  148.10963 13.0 13
  150.09071 13.0 13
  158.05978 46.0 46
  159.06262 7.0 7
  160.07648 20.0 20
  173.08295 70.0 70
  174.08931 32.0 32
  186.09261 14.0 14
  187.09766 5.0 5
  188.06947 6.0 6
  188.10654 18.0 18
  193.09338 5.0 5
  202.08653 30.0 30
  203.08641 6.0 6
  210.09344 13.0 13
  212.09253 6.0 6
  212.10516 10.0 10
  223.09753 5.0 5
  224.10464 27.0 27
  226.12187 7.0 7
  227.07912 9.0 9
  234.0871 6.0 6
  236.11122 6.0 6
  238.12508 6.0 6
  248.1037 6.0 6
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  249.1165 5.0 5
  250.11295 5.0 5
  252.099 11.0 11
  252.10832 8.0 8
  261.1387 18.0 18
  263.11954 19.0 19
  264.1297 9.0 9
  277.13254 19.0 19
  278.13223 11.0 11
  278.14822 11.0 11
  279.1488 6.0 6
  293.1647 265.0 265
  294.16611 65.0 65
  294.18057 13.0 13
  295.17166 11.0 11
  295.18286 8.0 8
  305.16904 6.0 6
  323.12204 5.0 5
  323.1756 1000.0 999
  323.228 31.0 31
//

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