ACCESSION: MSBNK-RIKEN-PR301795
RECORD_TITLE: Piperine; 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$NAME: Piperine
CH$COMPOUND_CLASS: Alkaloids and derivatives
CH$FORMULA: C₁₇H₁₉NO₃
CH$EXACT_MASS: 285.343
CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1
CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-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 7.8383
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 286.1437699

PK$SPLASH: splash10-0v4l-0920000000-e8950b7d2049bb1d856b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  69.07006 45.0 45
  70.07262 7.0 7
  77.03546 6.0 6
  79.05527 9.0 9
  84.0766 7.0 7
  84.08211 13.0 13
  86.09676 25.0 25
  103.05603 20.0 20
  112.07731 52.0 52
  115.05502 850.0 849
  116.05949 95.0 95
  117.07066 43.0 43
  122.10126 6.0 6
  127.05522 26.0 26
  135.02379 7.0 7
  135.04445 556.0 555
  136.04738 53.0 53
  137.04649 5.0 5
  143.04951 706.0 705
  144.05255 92.0 92
  145.05609 6.0 6
  145.06664 18.0 18
  150.08775 8.0 8
  150.09457 12.0 12
  151.10172 51.0 51
  152.10291 8.0 8
  157.09885 7.0 7
  159.04446 164.0 164
  160.04829 16.0 16
  171.04451 490.0 490
  172.03836 10.0 10
  172.04816 64.0 64
  173.05986 180.0 180
  174.06314 27.0 27
  185.09747 5.0 5
  201.01334 6.0 6
  201.05551 1000.0 999
  201.09427 5.0 5
  202.05785 157.0 157
  203.06088 14.0 14
//