ACCESSION: MSBNK-Eawag-EQ01132708
RECORD_TITLE: Anthraquinone; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-0udi-5900000000-292a976d6de4c54e1767
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.51
  53.0386 C4H5+ 1 53.0386 0.51
  77.0386 C6H5+ 1 77.0386 -0.33
  95.0491 C6H7O+ 1 95.0491 -0.32
  102.0465 C8H6+ 1 102.0464 1.05
  126.0465 C10H6+ 1 126.0464 0.4
  127.0542 C10H7+ 1 127.0542 0.11
  150.0463 C12H6+ 1 150.0464 -0.92
  151.0542 C12H7+ 1 151.0542 -0.19
  152.0621 C12H8+ 1 152.0621 0.03
  169.0647 C12H9O+ 1 169.0648 -0.44
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.0229 60580.9 152
  53.0386 46122.4 116
  77.0386 172799.1 435
  95.0491 124487 314
  102.0465 13865.8 34
  126.0465 54798.2 138
  127.0542 40806.4 102
  150.0463 44102.4 111
  151.0542 59916.8 151
  152.0621 395939.9 999
  169.0647 54660.6 137
//