ACCESSION: MSBNK-RIKEN-PR301117
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$SPLASH: splash10-014i-0910000000-69445d4217420b985777
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  102.04454 152.0 152
  104.04739 146.0 146
  115.05815 405.0 405
  118.07428 177.0 177
  127.05721 171.0 171
  128.05666 139.0 139
  128.06882 297.0 297
  129.07291 228.0 228
  132.08649 120.0 120
  139.0528 133.0 133
  140.04816 139.0 139
  140.05484 127.0 127
  143.08714 114.0 114
  151.05135 171.0 171
  151.06073 114.0 114
  152.05135 108.0 108
  152.07166 108.0 108
  153.05472 139.0 139
  153.06894 304.0 304
  154.06908 380.0 380
  154.08043 152.0 152
  155.07356 297.0 297
  156.0741 241.0 241
  164.06104 114.0 114
  165.0551 177.0 177
  165.07156 1000.0 999
  165.08401 127.0 127
  166.06201 184.0 184
  166.07899 411.0 411
  167.06711 108.0 108
  168.06834 291.0 291
  169.08469 152.0 152
  170.1011 127.0 127
  171.10782 184.0 184
  177.056 538.0 537
  178.05977 120.0 120
  178.0705 108.0 108
  179.07187 165.0 165
  180.06935 127.0 127
  180.08118 114.0 114
  180.09351 146.0 146
  181.92574 171.0 171
  182.03542 165.0 165
  182.06021 291.0 291
  190.05635 190.0 190
  190.06497 108.0 108
  192.0752 291.0 291
  193.09032 392.0 392
  194.09448 120.0 120
  196.07666 152.0 152
  197.08298 171.0 171
  206.06166 171.0 171
  206.08279 114.0 114
  206.09962 203.0 203
  208.10229 127.0 127
  210.09155 139.0 139
  211.07979 190.0 190
  211.09425 367.0 367
  212.09738 171.0 171
  212.11813 108.0 108
  226.13152 127.0 127
  228.12096 127.0 127
//