ACCESSION: MSBNK-RIKEN-PR301121
RECORD_TITLE: Huperzine A; 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$NAME: Huperzine A
CH$COMPOUND_CLASS: Quinolones and derivatives
CH$FORMULA: C₁₅H₁₈N₂O
CH$EXACT_MASS: 242.322
CH$SMILES: C\C=C1\[C@H]2CC3=C(C=CC(O)=N3)[C@@]1(N)CC(C)=C2
CH$IUPAC: InChI=1S/C15H18N2O/c1-3-11-10-6-9(2)8-15(11,16)12-4-5-14(18)17-13(12)7-10/h3-6,10H,7-8,16H2,1-2H3,(H,17,18)/b11-3-/t10-,15-/m1/s1
CH$LINK: INCHIKEY ZRJBHWIHUMBLCN-HNWKQCISSA-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 2.923533
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 243.1491897

PK$SPLASH: splash10-0006-0390000000-d6a5f3a23818ec14c488
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  108.04443 5.0 5
  110.05917 18.0 18
  118.06898 5.0 5
  120.07374 5.0 5
  127.05623 10.0 10
  128.0625 5.0 5
  134.05037 8.0 8
  134.05804 22.0 22
  134.09335 13.0 13
  134.09917 7.0 7
  139.05344 12.0 12
  140.04857 9.0 9
  147.07602 6.0 6
  149.05592 5.0 5
  153.0722 8.0 8
  154.06677 15.0 15
  155.06616 7.0 7
  155.07684 9.0 9
  156.08949 9.0 9
  164.06421 6.0 6
  165.07048 34.0 34
  166.06866 12.0 12
  166.07788 15.0 15
  167.06953 9.0 9
  167.08 9.0 9
  168.0955 8.0 8
  170.10175 6.0 6
  171.09573 17.0 17
  172.06575 5.0 5
  172.07567 12.0 12
  172.08429 5.0 5
  178.067 9.0 9
  178.07732 6.0 6
  179.08496 28.0 28
  180.07906 5.0 5
  181.10344 5.0 5
  182.06331 11.0 11
  183.07619 12.0 12
  184.07571 29.0 29
  184.0845 10.0 10
  185.08435 9.0 9
  185.103 5.0 5
  189.07671 8.0 8
  192.07812 32.0 32
  192.08566 19.0 19
  193.084 8.0 8
  193.09473 8.0 8
  196.07635 57.0 57
  197.0843 47.0 47
  198.08899 6.0 6
  201.02502 6.0 6
  203.82619 6.0 6
  208.11345 26.0 26
  208.12073 11.0 11
  210.09341 83.0 83
  211.08339 16.0 16
  211.10353 62.0 62
  212.09734 10.0 10
  213.10526 10.0 10
  224.10559 13.0 13
  224.11586 5.0 5
  226.12376 212.0 212
  227.12379 78.0 78
  228.1154 8.0 8
  228.13031 22.0 22
  243.11728 9.0 9
  243.14996 1000.0 999
//