ACCESSION: MSBNK-NaToxAq-NA001604
RECORD_TITLE: Daphnetin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 4.615 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$SPLASH: splash10-0089-2900000000-53e2de8050f44226097e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.64
  77.0386 C6H5+ 1 77.0386 0.93
  79.0541 C6H7+ 1 79.0542 -1.59
  89.0386 C7H5+ 1 89.0386 0.34
  91.0542 C7H7+ 1 91.0542 0.15
  95.0491 C6H7O+ 1 95.0491 0.08
  105.0335 C7H5O+ 1 105.0335 0.35
  117.0338 C8H5O+ 1 117.0335 2.5
  119.0495 C8H7O+ 1 119.0491 3.03
  123.044 C7H7O2+ 1 123.0441 -0.1
  133.0285 C8H5O2+ 1 133.0284 0.35
  135.0441 C8H7O2+ 1 135.0441 0.69
  179.0341 C9H7O4+ 1 179.0339 1.25
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  51.0228 1011.2 20
  77.0386 12466.5 256
  79.0541 1909.6 39
  89.0386 6544.2 134
  91.0542 6568.6 135
  95.0491 3133.6 64
  105.0335 15598.6 321
  117.0338 2637 54
  119.0495 4003 82
  123.044 25994.1 535
  133.0285 48492.1 999
  135.0441 4065.6 83
  179.0341 8708.4 179
//