ACCESSION: MSBNK-NaToxAq-NA001221
RECORD_TITLE: Daphnetin; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65 % (nominal)
AC$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 4.551 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$SPLASH: splash10-003r-0900000000-86bf3ac039775c39b697
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0387 C7H5+ 1 89.0386 1.56
  91.0543 C7H7+ 1 91.0542 0.86
  105.0336 C7H5O+ 1 105.0335 1.35
  107.0492 C7H7O+ 1 107.0491 0.34
  117.0337 C8H5O+ 1 117.0335 1.4
  119.0492 C8H7O+ 1 119.0491 0.47
  123.0442 C7H7O2+ 1 123.0441 1.15
  133.0286 C8H5O2+ 1 133.0284 1.44
  135.0443 C8H7O2+ 1 135.0441 1.8
  147.0443 C9H7O2+ 1 147.0441 1.71
  151.0394 C8H7O3+ 1 151.039 2.85
  179.0343 C9H7O4+ 1 179.0339 2.35
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  89.0387 7056.8 117
  91.0543 4734.4 78
  105.0336 11800.3 195
  107.0492 1941.7 32
  117.0337 4106.8 68
  119.0492 5289.8 87
  123.0442 24925.2 413
  133.0286 60241.6 999
  135.0443 8663.9 143
  147.0443 2498.1 41
  151.0394 2523.6 41
  179.0343 30950.3 513
//