ACCESSION: MSBNK-NaToxAq-NA001724
RECORD_TITLE: Daphnetin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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 4.645 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$SPLASH: splash10-056r-9700000000-963111eb4567717de335
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.75
  65.0386 C5H5+ 1 65.0386 -0.15
  67.0543 C5H7+ 1 67.0542 1.45
  77.0387 C6H5+ 1 77.0386 1.66
  79.0543 C6H7+ 1 79.0542 0.77
  89.0387 C7H5+ 1 89.0386 1.74
  91.0543 C7H7+ 1 91.0542 0.81
  95.0493 C6H7O+ 1 95.0491 1.56
  105.0336 C7H5O+ 1 105.0335 1.18
  107.0493 C7H7O+ 1 107.0491 1.92
  118.0412 C8H6O+ 1 118.0413 -0.93
  119.0495 C8H7O+ 1 119.0491 3.26
  123.0442 C7H7O2+ 1 123.0441 0.83
  133.0286 C8H5O2+ 1 133.0284 1.26
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  51.0229 4177.5 95
  65.0386 1418.2 32
  67.0543 2103.5 48
  77.0387 43613.1 999
  79.0543 1448.4 33
  89.0387 5786.2 132
  91.0543 11325.3 259
  95.0493 6461.3 148
  105.0336 23304 533
  107.0493 2784.6 63
  118.0412 1878.4 43
  119.0495 1232.3 28
  123.0442 13682.8 313
  133.0286 19055.4 436
//