ACCESSION: MSBNK-NaToxAq-NA001725
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 CID
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 4.645 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$SPLASH: splash10-000t-0900000000-b04d73498d9fa1e5a4c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0387 C7H5+ 1 89.0386 1.82
  95.0494 C6H7O+ 1 95.0491 3.17
  107.0493 C7H7O+ 1 107.0491 1.7
  117.0334 C8H5O+ 1 117.0335 -0.55
  123.0442 C7H7O2+ 1 123.0441 1.33
  133.0286 C8H5O2+ 1 133.0284 1.49
  135.0443 C8H7O2+ 1 135.0441 1.59
  147.0443 C9H7O2+ 1 147.0441 1.58
  161.0236 C9H5O3+ 1 161.0233 1.85
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  89.0387 2504.8 45
  95.0494 1242.1 22
  107.0493 1652.6 29
  117.0334 4569.7 82
  123.0442 5047 91
  133.0286 35683 643
  135.0443 22426.5 404
  147.0443 55386.5 999
  161.0236 5832 105
//