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MassBank Record: PR301040

Napelline; LC-ESI-QTOF; MS2

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

ACCESSION: PR301040
RECORD_TITLE: Napelline; 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$NAME: Napelline
CH$COMPOUND_CLASS: Napelline-type diterpenoid alkaloids
CH$FORMULA: C22H33NO3
CH$EXACT_MASS: 359.51
CH$SMILES: CCN1C[C@]2(C)CC[C@H](O)[C@]34C1[C@H](C[C@H]23)[C@@]12C[C@H]([C@@H](O)C[C@@H]41)C(=C)[C@H]2O
CH$IUPAC: InChI=1S/C22H33NO3/c1-4-23-10-20(3)6-5-17(25)22-15(20)7-13(18(22)23)21-9-12(11(2)19(21)26)14(24)8-16(21)22/h12-19,24-26H,2,4-10H2,1,3H3/t12-,13-,14-,15+,16+,17-,18?,19+,20-,21-,22-/m0/s1
CH$LINK: INCHIKEY AZAZKLKDEOMJBJ-BOPAMEKVSA-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 3.05155
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 360.2533204

PK$SPLASH: splash10-0006-0009000000-f70ee08a20a2e93e38f0
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  93.07201 10.0 10
  98.09664 10.0 10
  105.07177 7.0 7
  107.08656 24.0 24
  110.09817 6.0 6
  117.07142 7.0 7
  135.07884 17.0 17
  143.08615 7.0 7
  145.09663 9.0 9
  147.11592 13.0 13
  159.12004 6.0 6
  171.12105 8.0 8
  188.14665 5.0 5
  189.15157 9.0 9
  235.14769 7.0 7
  237.16306 10.0 10
  324.22623 12.0 12
  342.19391 9.0 9
  342.24344 1000.0 999
  342.28995 6.0 6
  343.19983 6.0 6
  343.24686 274.0 274
  344.2457 20.0 20
  344.26169 15.0 15
  360.25516 309.0 309
//

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