ACCESSION: MSBNK-RIKEN-PR300322
RECORD_TITLE: Gardnerine; 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$NAME: Gardnerine
CH$COMPOUND_CLASS: Macroline alkaloids
CH$FORMULA: C₂₀H₂₄N₂O₂
CH$EXACT_MASS: 324.424
CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)[C@@H]2CC3C(CO)C(C1)N2C\C3=C\C
CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-11-9-22-18-8-15-13-5-4-12(24-2)6-17(13)21-20(15)19(22)7-14(11)16(18)10-23/h3-6,14,16,18-19,21,23H,7-10H2,1-2H3/b11-3-/t14?,16?,18?,19-/m0/s1
CH$LINK: INCHIKEY RBALEJFQJCAPLN-RFEOFLAMSA-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 3.679583
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 325.1910545

PK$SPLASH: splash10-004i-0639000000-dcb17906a52959221f75
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  108.08033 59.0 59
  109.08401 5.0 5
  120.08101 7.0 7
  122.0958 9.0 9
  134.09648 7.0 7
  138.09081 80.0 80
  139.09695 7.0 7
  146.09132 10.0 10
  146.09741 25.0 25
  148.07306 6.0 6
  148.11201 7.0 7
  155.07224 7.0 7
  157.08682 8.0 8
  158.05479 6.0 6
  159.07623 8.0 8
  160.07712 20.0 20
  161.07506 5.0 5
  161.08446 20.0 20
  162.09026 7.0 7
  164.10489 7.0 7
  167.0697 6.0 6
  167.07942 5.0 5
  169.08615 8.0 8
  170.06342 6.0 6
  171.06848 8.0 8
  172.07574 38.0 38
  173.08049 25.0 25
  174.09015 109.0 109
  175.0945 16.0 16
  183.06732 8.0 8
  185.08424 6.0 6
  186.09169 52.0 52
  186.10486 5.0 5
  187.09859 74.0 74
  188.10568 88.0 88
  189.11017 18.0 18
  198.09148 35.0 35
  199.09821 5.0 5
  200.10429 35.0 35
  201.10463 5.0 5
  201.11444 6.0 6
  210.08963 10.0 10
  222.09053 14.0 14
  223.0957 16.0 16
  224.10327 13.0 13
  225.11325 7.0 7
  226.11911 10.0 10
  234.09094 7.0 7
  235.09489 6.0 6
  236.10716 12.0 12
  237.105 5.0 5
  237.11617 11.0 11
  238.12422 9.0 9
  249.1021 10.0 10
  249.11731 6.0 6
  250.1138 6.0 6
  251.12296 9.0 9
  252.1357 60.0 60
  253.14563 9.0 9
  254.12155 7.0 7
  260.10416 5.0 5
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  263.12723 5.0 5
  264.13516 10.0 10
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  275.12503 9.0 9
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  277.11853 6.0 6
  277.13177 7.0 7
  278.133 7.0 7
  278.1503 17.0 17
  279.15085 12.0 12
  282.1524 10.0 10
  290.15155 9.0 9
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  292.14587 7.0 7
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  293.16837 5.0 5
  294.16968 12.0 12
  295.17932 19.0 19
  296.17947 6.0 6
  307.17154 37.0 37
  307.18396 57.0 57
  307.20346 6.0 6
  308.1593 7.0 7
  308.17996 20.0 20
  325.19073 1000.0 999
  325.24234 27.0 27
//