ACCESSION: MSBNK-NaToxAq-NA000164
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 130%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: Piperine
CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉NO₃
CH$EXACT_MASS: 285.1365
CH$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: CAS 94-62-2
CH$LINK: CHEBI 28821
CH$LINK: KEGG C03882
CH$LINK: PUBCHEM CID:638024
CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N
CH$LINK: CHEMSPIDER 553590
CH$LINK: COMPTOX DTXSID3021805

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.797 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.1441
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-014i-1900000000-5aa4cdc244b6aecb7c6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0226 C5H3+ 1 63.0229 -4.91
  67.0539 C5H7+ 1 67.0542 -4.31
  75.0228 C6H3+ 1 75.0229 -1.77
  77.0383 C6H5+ 1 77.0386 -3.37
  79.054 C6H7+ 1 79.0542 -3.26
  80.0492 C5H6N+ 1 80.0495 -3.27
  81.0571 C5H7N+ 1 81.0573 -2.75
  84.0806 C5H10N+ 1 84.0808 -1.9
  87.023 C7H3+ 1 87.0229 0.84
  89.0384 C7H5+ 1 89.0386 -1.58
  91.0541 C7H7+ 1 91.0542 -1.37
  94.0652 C6H8N+ 1 94.0651 0.7
  95.0491 C6H7O+ 1 95.0491 -0.87
  101.0384 C8H5+ 1 101.0386 -1.51
  103.0541 C8H7+ 1 103.0542 -0.98
  105.0334 C7H5O+ 1 105.0335 -1.3
  105.0446 C6H5N2+ 1 105.0447 -1.18
  114.0465 C9H6+ 1 114.0464 0.93
  115.0541 C9H7+ 1 115.0542 -1.34
  116.0618 C9H8+ 1 116.0621 -1.86
  122.0963 C8H12N+ 1 122.0964 -0.89
  127.0541 C10H7+ 1 127.0542 -1.06
  129.0442 C8H5N2+ 1 129.0447 -4.29
  135.0438 C8H7O2+ 1 135.0441 -1.98
  143.0489 C10H7O+ 1 143.0491 -1.96
  155.0604 C10H7N2+ 1 155.0604 0.27
  159.0443 C10H7O2+ 1 159.0441 1.42
  171.044 C11H7O2+ 1 171.0441 -0.09
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  63.0226 9093.5 4
  67.0539 3705.8 1
  75.0228 4278.3 2
  77.0383 138362.9 65
  79.054 28452.9 13
  80.0492 15549.2 7
  81.0571 6888.4 3
  84.0806 7534.6 3
  87.023 3652.2 1
  89.0384 192941.8 91
  91.0541 31287.7 14
  94.0652 4914.9 2
  95.0491 22426.1 10
  101.0384 5181.4 2
  103.0541 53714.5 25
  105.0334 46781.4 22
  105.0446 99840 47
  114.0465 9328.4 4
  115.0541 2112177.5 999
  116.0618 5447.9 2
  122.0963 6975.3 3
  127.0541 6393.5 3
  129.0442 7133.4 3
  135.0438 72753.5 34
  143.0489 50764.3 24
  155.0604 10420.7 4
  159.0443 3948 1
  171.044 8029 3
//