ACCESSION: MSBNK-Eawag-EQ01132707
RECORD_TITLE: Anthraquinone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11327

CH$NAME: Anthraquinone
CH$NAME: anthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₈O₂
CH$EXACT_MASS: 208.0524
CH$SMILES: C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O
CH$IUPAC: InChI=1S/C14H8O2/c15-13-9-5-1-2-6-10(9)14(16)12-8-4-3-7-11(12)13/h1-8H
CH$LINK: CAS 84-65-1
CH$LINK: CHEBI 40448
CH$LINK: KEGG C16207
CH$LINK: PUBCHEM CID:6780
CH$LINK: INCHIKEY RZVHIXYEVGDQDX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13835294

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-234
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.212 min

MS$FOCUSED_ION: BASE_PEAK 132.9582
MS$FOCUSED_ION: PRECURSOR_M/Z 209.0597
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 3.11.0.1

PK$SPLASH: splash10-0udi-1900000000-5160377725ced65406b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -1.19
  53.0385 C4H5+ 1 53.0386 -0.93
  77.0385 C6H5+ 1 77.0386 -1.62
  95.0491 C6H7O+ 1 95.0491 -0.08
  105.0336 C7H5O+ 1 105.0335 1.08
  127.0545 C10H7+ 1 127.0542 2.21
  145.0652 C10H9O+ 1 145.0648 3.05
  150.0464 C12H6+ 1 150.0464 0.1
  151.0545 C12H7+ 1 151.0542 1.63
  152.062 C12H8+ 1 152.0621 -0.17
  169.0652 C12H9O+ 1 169.0648 2.63
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0229 6970.6 7
  53.0385 47017.8 51
  77.0385 113751.3 123
  95.0491 96008.1 104
  105.0336 103158.5 112
  127.0545 62835.3 68
  145.0652 17066 18
  150.0464 19129.9 20
  151.0545 48804.3 53
  152.062 917002.8 999
  169.0652 42850.9 46
//