ACCESSION: MSBNK-NaToxAq-NA001969
RECORD_TITLE: Daphnetin; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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$SPLASH: splash10-004i-9300000000-9450a6b8de117b8e6374
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.05
  65.0386 C5H5+ 1 65.0386 0.98
  67.0543 C5H7+ 1 67.0542 1.49
  77.0387 C6H5+ 1 77.0386 1.62
  79.0178 C5H3O+ 1 79.0178 -0.36
  79.0544 C6H7+ 1 79.0542 1.94
  89.0387 C7H5+ 1 89.0386 0.93
  90.0465 C7H6+ 1 90.0464 0.98
  91.0543 C7H7+ 1 91.0542 1.27
  95.0492 C6H7O+ 1 95.0491 1.08
  105.0336 C7H5O+ 1 105.0335 1.18
  107.0492 C7H7O+ 1 107.0491 0.54
  118.0415 C8H6O+ 1 118.0413 1.91
  123.0442 C7H7O2+ 1 123.0441 1.5
  133.0286 C8H5O2+ 1 133.0284 1.13
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  51.0229 5926.1 85
  65.0386 2654.3 38
  67.0543 1629.9 23
  77.0387 69253.1 999
  79.0178 1325.7 19
  79.0544 2823.7 40
  89.0387 8055.3 116
  90.0465 1856 26
  91.0543 8234.3 118
  95.0492 9042.9 130
  105.0336 22448.6 323
  107.0492 3881.3 55
  118.0415 2336.8 33
  123.0442 8433.2 121
  133.0286 10038.7 144
//