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MassBank Record: MSBNK-RIKEN-PR300341

Gardnerine; LC-ESI-QTOF; MS2

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

ACCESSION: MSBNK-RIKEN-PR300341
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$SPLASH: splash10-004i-0539000000-af8ea687af4131758338
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  108.08074 55.0 55
  120.07582 5.0 5
  122.09675 12.0 12
  134.0952 15.0 15
  136.07834 6.0 6
  138.09137 62.0 62
  139.09261 5.0 5
  143.0726 7.0 7
  145.08772 6.0 6
  146.09616 26.0 26
  147.06798 6.0 6
  157.08673 5.0 5
  160.0764 18.0 18
  161.08405 15.0 15
  162.09035 7.0 7
  164.10492 11.0 11
  172.076 42.0 42
  173.0789 13.0 13
  173.08751 19.0 19
  174.0918 104.0 104
  175.09615 20.0 20
  183.06612 11.0 11
  184.0755 5.0 5
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  186.09158 48.0 48
  187.09758 67.0 67
  188.10081 27.0 27
  188.10764 62.0 62
  189.11035 14.0 14
  197.08704 5.0 5
  198.09157 23.0 23
  199.09683 7.0 7
  200.10764 40.0 40
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  212.10716 10.0 10
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  226.12224 5.0 5
  236.10028 12.0 12
  237.11476 8.0 8
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  249.12209 10.0 10
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  252.13852 53.0 53
  252.14804 13.0 13
  253.14151 11.0 11
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  263.12546 9.0 9
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  264.14178 10.0 10
  265.1344 17.0 17
  266.14603 5.0 5
  276.13922 5.0 5
  277.12759 8.0 8
  277.1423 8.0 8
  278.14343 9.0 9
  279.15182 12.0 12
  282.14896 12.0 12
  290.15479 11.0 11
  291.15274 17.0 17
  292.15607 16.0 16
  293.16995 6.0 6
  295.17169 11.0 11
  295.18405 21.0 21
  307.1803 90.0 90
  308.1723 7.0 7
  308.18356 14.0 14
  325.13501 6.0 6
  325.19226 1000.0 999
  325.24417 26.0 26
//

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