ACCESSION: MSBNK-RIKEN-PR301129
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$SPLASH: splash10-03fs-0960000000-6683ddd3d08b3c2a4611
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
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  92.05795 24.0 24
  106.05768 20.0 20
  108.08283 26.0 26
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  110.05738 71.0 71
  110.76749 19.0 19
  115.05772 38.0 38
  115.11093 23.0 23
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  117.07331 18.0 18
  118.06729 30.0 30
  119.06667 16.0 16
  119.07487 87.0 87
  120.6075 18.0 18
  127.05576 21.0 21
  128.05295 22.0 22
  128.06339 35.0 35
  128.0686 52.0 52
  129.06683 22.0 22
  129.07671 26.0 26
  130.04829 18.0 18
  130.06255 20.0 20
  131.05437 17.0 17
  134.06523 17.0 17
  134.0858 16.0 16
  134.09666 153.0 153
  135.05684 20.0 20
  141.07059 23.0 23
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  142.08176 63.0 63
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  143.0891 16.0 16
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  147.05467 17.0 17
  147.07458 19.0 19
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  154.06209 56.0 56
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//