ACCESSION: MSBNK-NaToxAq-NA001696
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 110%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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 10.450 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$SPLASH: splash10-0g4i-4900000000-c92f37dd590833681069
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.08
  67.0178 C4H3O+ 1 67.0178 -0.47
  68.0257 C4H4O+ 1 68.0257 0.66
  68.9972 C3HO2+ 1 68.9971 0.88
  77.0386 C6H5+ 1 77.0386 0.87
  78.0101 C5H2O+ 1 78.01 1.71
  81.0337 C5H5O+ 1 81.0335 2.35
  91.0541 C7H7+ 1 91.0542 -1.04
  96.0207 C5H4O2+ 1 96.0206 1.17
  103.0543 C8H7+ 1 103.0542 0.87
  111.0441 C6H7O2+ 1 111.0441 0.6
  124.0156 C6H4O3+ 1 124.0155 0.77
  152.0105 C7H4O4+ 1 152.0104 0.85
  167.0341 C8H7O4+ 1 167.0339 1.39
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.015 3666.3 82
  67.0178 1745 39
  68.0257 3407.9 77
  68.9972 15228.9 344
  77.0386 5510.9 124
  78.0101 5369.6 121
  81.0337 2116.3 47
  91.0541 2210.4 49
  96.0207 9700.4 219
  103.0543 25410.4 574
  111.0441 2370.3 53
  124.0156 44174.4 999
  152.0105 16423.9 371
  167.0341 11584.7 261
//