ACCESSION: MSBNK-NaToxAq-NA002051
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 7

CH$NAME: Alpinetin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄O₄
CH$EXACT_MASS: 270.0892
CH$SMILES: COC1=C2C(=O)CC(OC2=CC(=C1)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3
CH$LINK: INCHIKEY QQQCWVDPMPFUGF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4053302
CH$LINK: COMPTOX DTXSID30398801

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.226 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 217.0495
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0965
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 2.12.0

PK$SPLASH: splash10-014i-0900000000-127c6337c6068ff168e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  103.0543 C8H7+ 1 103.0542 0.87
  105.0337 C7H5O+ 1 105.0335 2.41
  131.0492 C9H7O+ 1 131.0491 0.17
  152.0104 C7H4O4+ 1 152.0104 -0.13
  165.0546 C9H9O3+ 1 165.0546 -0.06
  167.0339 C8H7O4+ 1 167.0339 0.28
  169.0653 C12H9O+ 1 169.0648 2.74
  197.0593 C13H9O2+ 1 197.0597 -1.83
  201.0916 C13H13O2+ 1 201.091 2.9
  203.1065 C13H15O2+ 1 203.1067 -0.82
  225.0911 C15H13O2+ 1 225.091 0.31
  229.086 C14H13O3+ 1 229.0859 0.26
  239.0707 C15H11O3+ 1 239.0703 1.75
  243.1015 C15H15O3+ 1 243.1016 -0.16
  253.086 C16H13O3+ 1 253.0859 0.28
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  103.0543 25253.5 4
  105.0337 6230.7 1
  131.0492 326167.1 53
  152.0104 15211.8 2
  165.0546 6413.4 1
  167.0339 6109464.5 999
  169.0653 6574.7 1
  197.0593 7402.7 1
  201.0916 12119.7 1
  203.1065 27674.2 4
  225.0911 8506.7 1
  229.086 514361 84
  239.0707 9949.9 1
  243.1015 7404.7 1
  253.086 76740.9 12
//