ACCESSION: MSBNK-RIKEN-PR301784
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$SPLASH: splash10-0v4l-0920000000-086455207432ba7b2b1c
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  69.07131 54.0 54
  70.07137 8.0 8
  77.03625 5.0 5
  79.05364 6.0 6
  81.06387 5.0 5
  84.07786 11.0 11
  84.08286 13.0 13
  86.09505 14.0 14
  86.09955 7.0 7
  103.0554 19.0 19
  105.036 8.0 8
  112.0743 67.0 67
  115.05465 861.0 860
  116.05859 71.0 71
  117.06361 12.0 12
  117.07204 36.0 36
  127.05481 36.0 36
  131.05122 10.0 10
  134.09615 14.0 14
  135.04388 536.0 535
  136.04794 60.0 60
  143.04953 725.0 724
  144.05322 103.0 103
  145.06081 7.0 7
  145.06825 7.0 7
  150.09367 8.0 8
  151.09894 46.0 46
  151.10724 10.0 10
  159.04132 96.0 96
  159.04872 74.0 74
  160.04967 22.0 22
  171.04463 519.0 518
  172.04849 83.0 83
  173.06023 161.0 161
  174.05565 7.0 7
  174.06581 19.0 19
  174.0717 8.0 8
  201.05508 1000.0 999
  202.0318 6.0 6
  202.05177 40.0 40
  202.05978 128.0 128
  203.06058 14.0 14
  215.10843 6.0 6
  286.14145 7.0 7
//