ACCESSION: MSBNK-RIKEN-PR301101
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$SPLASH: splash10-00kf-0900000000-398c13c009a3cf3f41d8
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  65.03526 193.0 193
  77.0366 173.0 173
  79.05766 387.0 387
  89.03682 140.0 140
  91.05411 140.0 140
  115.05946 113.0 113
  116.0488 153.0 153
  118.06441 120.0 120
  119.07822 140.0 140
  127.05568 113.0 113
  128.05406 140.0 140
  129.06093 127.0 127
  130.06938 220.0 220
  132.44664 160.0 160
  138.0421 193.0 193
  140.04996 553.0 552
  141.06235 153.0 153
  141.06931 400.0 400
  142.07262 180.0 180
  143.08656 167.0 167
  144.19527 113.0 113
  151.04208 120.0 120
  151.05894 287.0 287
  152.06671 160.0 160
  153.07524 113.0 113
  154.07414 113.0 113
  155.36095 133.0 133
  156.07718 113.0 113
  156.08734 127.0 127
  165.07018 273.0 273
  166.06894 133.0 133
  167.06836 440.0 440
  167.10309 267.0 267
  168.07198 247.0 247
  168.08754 660.0 659
  172.05981 120.0 120
  177.06041 253.0 253
  178.06126 160.0 160
  178.07066 127.0 127
  179.07912 153.0 153
  180.0753 113.0 113
  180.09584 173.0 173
  181.07608 140.0 140
  181.09248 160.0 160
  183.08963 140.0 140
  191.07524 480.0 480
  191.0959 227.0 227
  192.0775 1000.0 999
  193.07997 200.0 200
  193.093 273.0 273
  196.06111 160.0 160
  196.07849 273.0 273
  197.07648 147.0 147
  205.08476 113.0 113
  206.09943 153.0 153
  210.09189 387.0 387
  212.08603 147.0 147
//