ACCESSION: MSBNK-NaToxAq-NA001219
RECORD_TITLE: Daphnetin; LC-ESI-ITFT; MS2; CE: 55%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 % (nominal)
AC$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$SPLASH: splash10-0059-0900000000-fa168e7be33a66ce6916
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  89.0387 C7H5+ 1 89.0386 1.04
  91.0543 C7H7+ 1 91.0542 0.61
  105.0337 C7H5O+ 1 105.0335 1.57
  107.0489 C7H7O+ 1 107.0491 -2.3
  117.0337 C8H5O+ 1 117.0335 1.47
  119.0491 C8H7O+ 1 119.0491 -0.3
  123.0442 C7H7O2+ 1 123.0441 1.15
  133.0286 C8H5O2+ 1 133.0284 1.09
  135.0442 C8H7O2+ 1 135.0441 1.23
  147.0442 C9H7O2+ 1 147.0441 1.09
  151.0391 C8H7O3+ 1 151.039 0.63
  161.024 C9H5O3+ 1 161.0233 4.04
  179.0342 C9H7O4+ 1 179.0339 1.76
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  89.0387 2755.9 49
  91.0543 2123.2 38
  105.0337 4218.9 76
  107.0489 1963.9 35
  117.0337 2750.2 49
  119.0491 5277.6 95
  123.0442 13162.1 237
  133.0286 36949.8 667
  135.0442 9883.7 178
  147.0442 5615.7 101
  151.0391 1887.9 34
  161.024 1308.9 23
  179.0342 55286.2 999
//