ACCESSION: MSBNK-NaToxAq-NA001346
RECORD_TITLE: Daphnetin; LC-ESI-ITFT; MS2; CE: 80%; 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 15

CH$NAME: Daphnetin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₆O₄
CH$EXACT_MASS: 178.0266
CH$SMILES: OC1=CC=C2C=CC(=O)OC2=C1O
CH$IUPAC: InChI=1S/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
CH$LINK: INCHIKEY ATEFPOUAMCWAQS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280569
CH$LINK: COMPTOX DTXSID00197560

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 4.661 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0016
MS$FOCUSED_ION: PRECURSOR_M/Z 179.0339
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$SPLASH: splash10-00ai-3900000000-61c794eb596cf16c8ec8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0387 C6H5+ 1 77.0386 1.15
  89.0387 C7H5+ 1 89.0386 0.87
  91.0543 C7H7+ 1 91.0542 1.11
  95.0492 C6H7O+ 1 95.0491 1.02
  105.0336 C7H5O+ 1 105.0335 0.62
  107.0492 C7H7O+ 1 107.0491 0.56
  117.034 C8H5O+ 1 117.0335 3.98
  119.0491 C8H7O+ 1 119.0491 -0.11
  123.0442 C7H7O2+ 1 123.0441 0.98
  133.0285 C8H5O2+ 1 133.0284 0.85
  135.0444 C8H7O2+ 1 135.0441 2.32
  179.0341 C9H7O4+ 1 179.0339 1.47
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  77.0387 15428.5 444
  89.0387 6004.6 172
  91.0543 9260.3 266
  95.0492 2853.6 82
  105.0336 16463.3 473
  107.0492 1068.5 30
  117.034 2299.6 66
  119.0491 3919 112
  123.0442 20782.5 598
  133.0285 34704.7 999
  135.0444 3230.5 92
  179.0341 3652.4 105
//