ACCESSION: MSBNK-NaToxAq-NA001698
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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$SPLASH: splash10-0fk9-7900000000-4b24ecfec4cd081cf429
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -1.93
  68.0257 C4H4O+ 1 68.0257 0.1
  68.9972 C3HO2+ 1 68.9971 0.77
  77.0386 C6H5+ 1 77.0386 -0.12
  78.0101 C5H2O+ 1 78.01 1.03
  81.0335 C5H5O+ 1 81.0335 0.57
  91.0546 C7H7+ 1 91.0542 3.65
  96.0206 C5H4O2+ 1 96.0206 0.3
  103.0543 C8H7+ 1 103.0542 0.72
  124.0156 C6H4O3+ 1 124.0155 0.65
  152.0105 C7H4O4+ 1 152.0104 0.65
  167.0344 C8H7O4+ 1 167.0339 3.22
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  50.015 4094.9 146
  68.0257 2380 85
  68.9972 12669.1 452
  77.0386 7316.7 261
  78.0101 4502.2 160
  81.0335 1393.4 49
  91.0546 981.8 35
  96.0206 7784 278
  103.0543 12330.7 440
  124.0156 27943.6 999
  152.0105 6260.3 223
  167.0344 2197.4 78
//