ACCESSION: MSBNK-NaToxAq-NA001469
RECORD_TITLE: Daphnetin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 4.661 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$SPLASH: splash10-001i-1900000000-c7646639e4bff32ce3bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.35
  67.054 C5H7+ 1 67.0542 -3.44
  77.0387 C6H5+ 1 77.0386 1.05
  89.0386 C7H5+ 1 89.0386 0.27
  91.0543 C7H7+ 1 91.0542 0.61
  95.0493 C6H7O+ 1 95.0491 1.26
  105.0336 C7H5O+ 1 105.0335 0.99
  107.0491 C7H7O+ 1 107.0491 -0.44
  117.0335 C8H5O+ 1 117.0335 0.33
  119.0493 C8H7O+ 1 119.0491 1.49
  123.0442 C7H7O2+ 1 123.0441 0.8
  133.0285 C8H5O2+ 1 133.0284 0.73
  135.0443 C8H7O2+ 1 135.0441 1.64
  146.0361 C9H6O2+ 1 146.0362 -0.79
  147.0442 C9H7O2+ 1 147.0441 0.7
  179.0341 C9H7O4+ 1 179.0339 1.05
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0229 1213.8 20
  67.054 1091.7 18
  77.0387 10840.7 187
  89.0386 6580.3 113
  91.0543 6697.5 115
  95.0493 1320 22
  105.0336 15206.4 262
  107.0491 2559.9 44
  117.0335 3749.2 64
  119.0493 4733.7 81
  123.0442 26884.6 463
  133.0285 57890 999
  135.0443 5106.8 88
  146.0361 1498.1 25
  147.0442 2233.4 38
  179.0341 17460.4 301
//