ACCESSION: MSBNK-RIKEN-PR301807
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$SPLASH: splash10-0v4u-0920000000-dbd0db4a6e96b89696f4
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  69.0707 78.0 78
  77.03466 5.0 5
  77.03949 8.0 8
  79.05579 15.0 15
  81.05761 9.0 9
  84.08129 30.0 30
  86.09291 6.0 6
  86.09948 23.0 23
  103.05434 31.0 31
  112.0768 65.0 65
  113.07998 8.0 8
  115.03453 7.0 7
  115.05473 918.0 917
  115.08533 6.0 6
  116.05821 114.0 114
  117.06614 16.0 16
  117.07329 32.0 32
  122.09525 8.0 8
  127.05355 35.0 35
  129.07162 5.0 5
  131.04723 13.0 13
  131.05573 6.0 6
  134.09644 13.0 13
  135.04462 607.0 606
  136.04797 51.0 51
  137.04953 7.0 7
  143.04997 769.0 768
  144.05231 109.0 109
  145.05449 9.0 9
  145.06638 13.0 13
  150.08791 5.0 5
  150.09366 11.0 11
  151.10172 57.0 57
  159.04497 175.0 175
  160.04646 25.0 25
  160.05804 10.0 10
  171.02419 6.0 6
  171.04439 549.0 548
  172.04892 73.0 73
  173.06003 159.0 159
  174.05937 12.0 12
  174.06995 15.0 15
  185.09453 6.0 6
  201.02654 8.0 8
  201.05522 1000.0 999
  202.05948 160.0 160
  203.06204 25.0 25
//