ACCESSION: MSBNK-RIKEN-PR301089
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$SPLASH: splash10-0006-0490000000-4c2c11db2ad78fa40929
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  84.08308 9.0 9
  106.06434 6.0 6
  108.03735 7.0 7
  108.04703 9.0 9
  108.08061 6.0 6
  110.06152 9.0 9
  119.05348 6.0 6
  119.07191 6.0 6
  119.07738 7.0 7
  128.06548 8.0 8
  130.0681 6.0 6
  134.04944 7.0 7
  134.06551 14.0 14
  134.09454 13.0 13
  135.09578 7.0 7
  142.0811 9.0 9
  147.07065 6.0 6
  151.0576 12.0 12
  152.05772 6.0 6
  154.06268 6.0 6
  154.07318 13.0 13
  155.08304 7.0 7
  156.08598 6.0 6
  165.07047 14.0 14
  165.40117 9.0 9
  166.06491 7.0 7
  166.07384 19.0 19
  167.07903 6.0 6
  167.08975 6.0 6
  168.08261 14.0 14
  169.07401 8.0 8
  170.10477 8.0 8
  173.09731 8.0 8
  175.08975 7.0 7
  176.11562 7.0 7
  177.0596 10.0 10
  178.0657 39.0 39
  179.07758 6.0 6
  179.08946 12.0 12
  180.06482 6.0 6
  180.08206 8.0 8
  180.08961 8.0 8
  181.0876 6.0 6
  181.10364 11.0 11
  182.09204 7.0 7
  182.1059 6.0 6
  183.06061 6.0 6
  183.07047 13.0 13
  183.10291 35.0 35
  183.11256 6.0 6
  184.07643 61.0 61
  185.07054 6.0 6
  185.11948 11.0 11
  185.67416 6.0 6
  186.08858 8.0 8
  187.08118 13.0 13
  187.09064 13.0 13
  188.02121 6.0 6
  190.06903 27.0 27
  191.05962 13.0 13
  192.07518 7.0 7
  192.0856 16.0 16
  193.08287 11.0 11
  193.10251 6.0 6
  194.09476 7.0 7
  195.08411 11.0 11
  195.96527 9.0 9
  196.07703 66.0 66
  197.06108 6.0 6
  197.07811 29.0 29
  197.08871 59.0 59
  198.08131 17.0 17
  198.09152 22.0 22
  198.13165 23.0 23
  199.06235 10.0 10
  199.08543 6.0 6
  199.09898 11.0 11
  205.08076 11.0 11
  208.1216 7.0 7
  209.08578 6.0 6
  209.10133 7.0 7
  209.11397 26.0 26
  210.07298 8.0 8
  210.09085 83.0 83
  210.11514 6.0 6
  211.07236 6.0 6
  211.09735 43.0 43
  211.10449 25.0 25
  212.09758 18.0 18
  224.10181 12.0 12
  226.12279 326.0 326
  227.10873 12.0 12
  227.1209 38.0 38
  227.13361 20.0 20
  228.10408 6.0 6
  228.12167 6.0 6
  228.89909 6.0 6
  239.01732 6.0 6
  239.62198 6.0 6
  243.07809 7.0 7
  243.12105 14.0 14
  243.14381 411.0 411
  243.15215 1000.0 999
//