ACCESSION: MSBNK-RIKEN-PR301133
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$SPLASH: splash10-016r-0900000000-7de027210fcb8d4dba7b
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  76.03176 117.0 117
  78.04661 146.0 146
  91.0521 112.0 112
  92.05624 87.0 87
  105.07337 126.0 126
  106.06784 83.0 83
  109.05811 97.0 97
  115.05337 189.0 189
  116.04721 131.0 131
  116.06496 117.0 117
  117.02804 160.0 160
  119.07027 126.0 126
  119.078 131.0 131
  120.08492 131.0 131
  127.05288 204.0 204
  128.81964 83.0 83
  134.05991 97.0 97
  139.03328 83.0 83
  139.05603 121.0 121
  140.03979 141.0 141
  140.05585 87.0 87
  141.05357 87.0 87
  141.0668 87.0 87
  143.07951 92.0 92
  150.03822 87.0 87
  150.05276 97.0 97
  151.06419 121.0 121
  152.04916 97.0 97
  152.06293 383.0 383
  154.06432 306.0 306
  155.05899 121.0 121
  155.67917 97.0 97
  156.04356 102.0 102
  156.09111 107.0 107
  156.09769 92.0 92
  158.06998 83.0 83
  158.10239 117.0 117
  164.05582 228.0 228
  165.07195 1000.0 999
  166.05746 97.0 97
  166.07449 291.0 291
  166.08699 165.0 165
  167.07784 345.0 345
  168.07423 107.0 107
  168.08311 248.0 248
  169.0939 160.0 160
  173.08043 155.0 155
  176.05313 112.0 112
  177.06244 495.0 495
  178.05493 92.0 92
  178.06396 238.0 238
  178.07753 364.0 364
  179.09053 383.0 383
  180.08916 83.0 83
  181.08632 121.0 121
  181.10553 175.0 175
  182.09103 107.0 107
  183.09686 87.0 87
  184.05608 87.0 87
  186.08412 87.0 87
  188.09297 83.0 83
  189.06712 126.0 126
  190.06499 277.0 277
  191.06815 92.0 92
  191.08749 189.0 189
  192.05856 87.0 87
  192.0757 248.0 248
  193.08907 204.0 204
  194.09596 87.0 87
  195.06285 92.0 92
  196.06566 97.0 97
  196.08185 121.0 121
  198.07802 92.0 92
  210.06169 97.0 97
  210.07812 194.0 194
  210.08591 131.0 131
  210.10999 107.0 107
  211.07941 150.0 150
//