ACCESSION: MSBNK-NaToxAq-NA002087
RECORD_TITLE: Daphnetin; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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 4.509 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 143.0015
MS$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$SPLASH: splash10-004i-9200000000-0516885c314194fd2691
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.09
  65.0386 C5H5+ 1 65.0386 0.39
  67.0541 C5H7+ 1 67.0542 -1.93
  77.0386 C6H5+ 1 77.0386 0.83
  79.0181 C5H3O+ 1 79.0178 3.12
  79.0543 C6H7+ 1 79.0542 1.46
  89.0387 C7H5+ 1 89.0386 1.02
  90.0464 C7H6+ 1 90.0464 -0.29
  91.0543 C7H7+ 1 91.0542 0.68
  95.0492 C6H7O+ 1 95.0491 0.84
  105.0336 C7H5O+ 1 105.0335 0.89
  107.0493 C7H7O+ 1 107.0491 1.39
  118.0416 C8H6O+ 1 118.0413 2.49
  123.044 C7H7O2+ 1 123.0441 -0.24
  133.0287 C8H5O2+ 1 133.0284 1.93
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0229 4647.1 83
  65.0386 1783.7 32
  67.0541 1376.5 24
  77.0386 55595.8 999
  79.0181 975.1 17
  79.0543 4363.9 78
  89.0387 5349.7 96
  90.0464 1862.7 33
  91.0543 7461.6 134
  95.0492 6446.1 115
  105.0336 15779.8 283
  107.0493 3069.5 55
  118.0416 2446.7 43
  123.044 3732.4 67
  133.0287 3762.8 67
//