ACCESSION: MSBNK-NaToxAq-NA001058
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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 10.235 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.0964
MS$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$SPLASH: splash10-014i-0910000000-f85f59c3d7c6bc0f7547
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 1.34
  103.0543 C8H7+ 1 103.0542 0.49
  131.0492 C9H7O+ 1 131.0491 0.43
  152.0104 C7H4O4+ 1 152.0104 0.23
  165.0548 C9H9O3+ 1 165.0546 0.86
  167.0339 C8H7O4+ 1 167.0339 0.28
  169.0649 C12H9O+ 1 169.0648 0.66
  171.0804 C12H11O+ 1 171.0804 -0.49
  197.0601 C13H9O2+ 1 197.0597 2.24
  201.091 C13H13O2+ 1 201.091 0.08
  203.1068 C13H15O2+ 1 203.1067 0.61
  211.0754 C14H11O2+ 1 211.0754 0.39
  225.0911 C15H13O2+ 1 225.091 0.21
  227.1071 C15H15O2+ 1 227.1067 2.02
  229.0861 C14H13O3+ 1 229.0859 0.83
  239.0702 C15H11O3+ 1 239.0703 -0.4
  253.0861 C16H13O3+ 1 253.0859 0.88
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0543 11483.9 1
  103.0543 29570.9 2
  131.0492 583044.9 57
  152.0104 28862.3 2
  165.0548 11209.6 1
  167.0339 10066002 999
  169.0649 15438.7 1
  171.0804 11865 1
  197.0601 17248.2 1
  201.091 24955.4 2
  203.1068 52079.5 5
  211.0754 14810.2 1
  225.0911 18817.5 1
  227.1071 16574.5 1
  229.0861 994100.4 98
  239.0702 19560.9 1
  253.0861 138646.1 13
//