ACCESSION: MSBNK-NaToxAq-NA001606
RECORD_TITLE: Daphnetin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-05cr-5900000000-c39b7795a0d29f6ad459
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.12
  77.0386 C6H5+ 1 77.0386 0.83
  79.0543 C6H7+ 1 79.0542 0.34
  89.0386 C7H5+ 1 89.0386 0
  91.0543 C7H7+ 1 91.0542 0.57
  95.0492 C6H7O+ 1 95.0491 0.72
  105.0336 C7H5O+ 1 105.0335 0.64
  117.0331 C8H5O+ 1 117.0335 -3.63
  118.0414 C8H6O+ 1 118.0413 1
  119.0491 C8H7O+ 1 119.0491 -0.55
  123.0441 C7H7O2+ 1 123.0441 0.45
  133.0285 C8H5O2+ 1 133.0284 0.35
  135.044 C8H7O2+ 1 135.0441 -0.55
  179.0334 C9H7O4+ 1 179.0339 -2.59
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0228 2203.6 68
  77.0386 25363.2 792
  79.0543 1121 35
  89.0386 6522.4 203
  91.0543 8657.5 270
  95.0492 3872.2 121
  105.0336 20783.4 649
  117.0331 1240.7 38
  118.0414 1646 51
  119.0491 3342.9 104
  123.0441 21314.2 666
  133.0285 31963.6 999
  135.044 1916.5 59
  179.0334 2438.2 76
//