ACCESSION: MSBNK-NaToxAq-NA001694
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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$SPLASH: splash10-0v4i-2900000000-75cef14a74d1b3f74d8f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.93
  67.0178 C4H3O+ 1 67.0178 -0.81
  68.0258 C4H4O+ 1 68.0257 1.33
  68.9972 C3HO2+ 1 68.9971 1.32
  77.0387 C6H5+ 1 77.0386 1.96
  78.0102 C5H2O+ 1 78.01 1.81
  81.0336 C5H5O+ 1 81.0335 1.22
  91.0544 C7H7+ 1 91.0542 1.89
  96.0207 C5H4O2+ 1 96.0206 1.09
  103.0544 C8H7+ 1 103.0542 1.39
  111.0443 C6H7O2+ 1 111.0441 1.97
  124.0157 C6H4O3+ 1 124.0155 1.26
  131.0493 C9H7O+ 1 131.0491 1.32
  152.0107 C7H4O4+ 1 152.0104 1.95
  167.0341 C8H7O4+ 1 167.0339 1.58
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  50.015 3189.9 45
  67.0178 2335.2 32
  68.0258 2531.6 35
  68.9972 21867.5 308
  77.0387 6265.5 88
  78.0102 5089.9 71
  81.0336 4972.1 70
  91.0544 2505.1 35
  96.0207 8743.2 123
  103.0544 46318.5 654
  111.0443 3325.8 46
  124.0157 70728.5 999
  131.0493 2057.6 29
  152.0107 30185.7 426
  167.0341 39826.6 562
//