ACCESSION: MSBNK-RIKEN-PR301113
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$SPLASH: splash10-03dj-0960000000-174578ea4d59feeaf650
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  79.05342 20.0 20
  80.05215 19.0 19
  92.04964 59.0 59
  103.059 22.0 22
  107.08871 34.0 34
  109.05976 36.0 36
  110.05888 34.0 34
  115.05264 24.0 24
  116.03826 26.0 26
  119.07751 26.0 26
  120.08239 18.0 18
  128.05077 52.0 52
  129.07416 53.0 53
  131.07306 18.0 18
  132.04388 19.0 19
  134.09277 17.0 17
  134.09773 51.0 51
  134.10527 38.0 38
  135.09953 18.0 18
  136.06065 24.0 24
  141.0692 49.0 49
  141.0744 17.0 17
  142.06541 19.0 19
  143.06602 45.0 45
  143.0818 64.0 64
  143.08775 38.0 38
  144.07599 37.0 37
  144.08383 20.0 20
  146.05653 21.0 21
  146.06372 20.0 20
  152.06387 48.0 48
  153.04967 17.0 17
  153.06752 21.0 21
  153.0777 22.0 22
  154.06232 19.0 19
  154.07152 17.0 17
  154.09439 19.0 19
  155.07642 19.0 19
  155.08757 60.0 60
  156.07051 24.0 24
  156.0847 17.0 17
  158.0567 18.0 18
  158.08891 46.0 46
  158.09485 34.0 34
  160.06721 19.0 19
  160.10854 19.0 19
  161.069 24.0 24
  165.03821 19.0 19
  165.06319 36.0 36
  165.07146 68.0 68
  166.06097 22.0 22
  166.07295 45.0 45
  166.08214 109.0 109
  167.0567 26.0 26
  167.06375 44.0 44
  167.07797 19.0 19
  167.08768 18.0 18
  168.0835 37.0 37
  169.07205 49.0 49
  169.08113 89.0 89
  169.08965 48.0 48
  170.09499 59.0 59
  171.06215 19.0 19
  171.11264 21.0 21
  172.09874 18.0 18
  172.11728 30.0 30
  173.07098 26.0 26
  173.08185 21.0 21
  176.06055 18.0 18
  177.66475 32.0 32
  178.05573 43.0 43
  178.06445 84.0 84
  179.06454 23.0 23
  179.07593 53.0 53
  179.09267 18.0 18
  180.08022 92.0 92
  181.08493 31.0 31
  181.10373 228.0 228
  182.04628 19.0 19
  182.06238 71.0 71
  182.08997 18.0 18
  182.10165 70.0 70
  183.06897 76.0 76
  184.07588 158.0 158
  184.10561 18.0 18
  185.08823 21.0 21
  187.0808 27.0 27
  187.0945 19.0 19
  188.08925 70.0 70
  190.05627 19.0 19
  190.07053 17.0 17
  191.08473 34.0 34
  192.08356 111.0 111
  193.06841 21.0 21
  193.08324 185.0 185
  193.09261 111.0 111
  194.06891 25.0 25
  194.09526 161.0 161
  195.09474 58.0 58
  196.07642 511.0 510
  197.07443 88.0 88
  197.08449 314.0 314
  198.07748 20.0 20
  198.08684 52.0 52
  198.0961 38.0 38
  198.12338 39.0 39
  198.13492 19.0 19
  199.08815 23.0 23
  200.08119 21.0 21
  206.09457 186.0 186
  207.10794 22.0 22
  208.09488 35.0 35
  208.11061 350.0 350
  208.38483 18.0 18
  208.51089 24.0 24
  209.06845 19.0 19
  209.10126 18.0 18
  209.11632 76.0 76
  209.63622 20.0 20
  210.0696 49.0 49
  210.09357 1000.0 999
  211.08211 17.0 17
  211.09967 289.0 289
  211.11917 24.0 24
  212.10555 53.0 53
  213.10727 105.0 105
  215.37601 17.0 17
  224.08981 27.0 27
  224.11038 126.0 126
  225.10548 38.0 38
  226.09616 44.0 44
  226.12706 364.0 364
  227.09723 54.0 54
  227.11478 150.0 150
  227.12326 200.0 200
  228.08063 17.0 17
  228.11662 50.0 50
  228.13316 57.0 57
  243.14229 57.0 57
  243.15079 189.0 189
  243.16338 44.0 44
//