MassBank Record: UA002301

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1,5-dihydroxyanthraquinone; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UA002301
RECORD_TITLE: 1,5-dihydroxyanthraquinone; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 23

CH$NAME: 1,5-dihydroxyanthraquinone
CH$NAME: 1,5-dihydroxyanthracene-9,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H8O4
CH$EXACT_MASS: 240.0423
CH$SMILES: O=C2c1c(cccc1O)C(=O)c3c2cccc3O
CH$IUPAC: InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)8-4-2-6-10(16)12(8)13(7)17/h1-6,15-16H
CH$LINK: CAS 117-12-4
CH$LINK: PUBCHEM CID:8328
CH$LINK: INCHIKEY JPICKYUTICNNNJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8025
CH$LINK: COMPTOX DTXSID8051594

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 241.0495
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0495
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 1.5.2.3

PK$SPLASH: splash10-03di-0890000000-8f4394ccda48f669b638
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.6
  93.0209 C5H3NO+ 1 93.0209 -0.38
  103.0177 C7H3O+ 1 103.0178 -1.56
  105.0447 C6H5N2+ 1 105.0447 -0.14
  121.0284 C7H5O2+ 1 121.0284 -0.3
  129.0702 C10H9+ 1 129.0699 2.66
  134.06 C8H8NO+ 1 134.06 0.07
  141.0699 C11H9+ 1 141.0699 -0.05
  147.0078 C8H3O3+ 1 147.0077 0.75
  151.0544 C12H7+ 1 151.0542 1.02
  152.062 C12H8+ 1 152.0621 -0.47
  153.0697 C12H9+ 1 153.0699 -0.83
  155.049 C11H7O+ 1 155.0491 -0.65
  157.0648 C11H9O+ 1 157.0648 0.06
  167.0491 C12H7O+ 1 167.0491 -0.19
  169.0648 C12H9O+ 1 169.0648 0.05
  179.049 C13H7O+ 1 179.0491 -1.01
  185.0597 C12H9O2+ 1 185.0597 0.13
  195.0439 C13H7O2+ 1 195.0441 -0.7
  197.0597 C13H9O2+ 1 197.0597 -0.28
  199.0389 C12H7O3+ 1 199.039 -0.25
  213.0546 C13H9O3+ 1 213.0546 -0.1
  223.0391 C14H7O3+ 1 223.039 0.45
  223.0503 C13H7N2O2+ 1 223.0502 0.34
  241.0497 C14H9O4+ 1 241.0495 0.68
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.0385 41703.8 19
  93.0209 6181.2 2
  103.0177 8377.2 3
  105.0447 7155 3
  121.0284 892273 421
  129.0702 8112.8 3
  134.06 55677.2 26
  141.0699 291380.2 137
  147.0078 11483.5 5
  151.0544 8307.7 3
  152.062 14522.2 6
  153.0697 15812.6 7
  155.049 5120.6 2
  157.0648 88327.4 41
  167.0491 25868.1 12
  169.0648 174064.3 82
  179.049 10304.6 4
  185.0597 315712.2 149
  195.0439 46584.6 22
  197.0597 128615.3 60
  199.0389 202756.2 95
  213.0546 2113816.9 999
  223.0391 112946 53
  223.0503 36766.7 17
  241.0497 164820.4 77
//