ACCESSION: MSBNK-RIKEN-PR300130
RECORD_TITLE: Gardneramine; 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: registered in RIKEN PlaSMA

CH$NAME: Gardneramine
CH$COMPOUND_CLASS: 3-alkylindoles
CH$FORMULA: C₂₃H₂₈N₂O₅
CH$EXACT_MASS: 412.486
CH$SMILES: COC\C=C1/CN2[C@H]3CC45C2C[C@H]1[C@@H]3COC4=NC1=C5C(OC)=C(OC)C=C1OC
CH$IUPAC: InChI=1S/C23H28N2O5/c1-26-6-5-12-10-25-15-9-23-18(25)7-13(12)14(15)11-30-22(23)24-20-16(27-2)8-17(28-3)21(29-4)19(20)23/h5,8,13-15,18H,6-7,9-11H2,1-4H3/b12-5+/t13-,14+,15+,18?,23?/m1/s1
CH$LINK: INCHIKEY RIMDDIPKIZTBHU-KPDHXFAYSA-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 3.822467
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 413.2070985

PK$SPLASH: splash10-03di-0149400000-b061fc4bd8154fea79d5
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
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  91.05276 6.0 6
  93.06994 7.0 7
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  118.0659 6.0 6
  119.0752 22.0 22
  120.07977 19.0 19
  120.08585 9.0 9
  121.093 6.0 6
  131.07724 9.0 9
  132.0795 13.0 13
  132.08574 7.0 7
  134.09564 16.0 16
  136.07867 5.0 5
  138.09456 12.0 12
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  146.09149 8.0 8
  146.09804 30.0 30
  150.08824 6.0 6
  151.09213 6.0 6
  151.10258 6.0 6
  152.10765 17.0 17
  158.09563 14.0 14
  161.0878 7.0 7
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  205.07332 6.0 6
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  231.0826 14.0 14
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  234.06946 34.0 34
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  413.20682 1000.0 999
//