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MassBank Record: MSBNK-CASMI_2016-SM802903

Anthrone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+

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

ACCESSION: MSBNK-CASMI_2016-SM802903
RECORD_TITLE: Anthrone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8029

CH$NAME: Anthrone
CH$NAME: 10H-anthracen-9-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H10O
CH$EXACT_MASS: 194.07316
CH$SMILES: O=C1C2=CC=CC=C2CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C14H10O/c15-14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-8H,9H2
CH$LINK: CAS 90-44-8
CH$LINK: CHEBI 33835
CH$LINK: PUBCHEM CID:7018
CH$LINK: INCHIKEY RJGDLRCDCYRQOQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6751
CH$LINK: COMPTOX DTXSID1049431

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.341 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 65.0597
MS$FOCUSED_ION: PRECURSOR_M/Z 195.0804
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 2.3.1

PK$SPLASH: splash10-0002-0900000000-9128dfbdfe1141dbaf95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 3.19
  57.07 C4H9+ 1 57.0699 2.95
  69.0699 C5H9+ 1 69.0699 0.84
  71.0856 C5H11+ 1 71.0855 0.86
  83.0855 C6H11+ 1 83.0855 -0.22
  89.0598 C4H9O2+ 1 89.0597 1.12
  133.0283 C8H5O2+ 1 133.0284 -0.58
  135.0441 C8H7O2+ 1 135.0441 0.65
  152.0619 C12H8+ 1 152.0621 -0.7
  165.0696 C13H9+ 1 165.0699 -1.48
  166.0776 C13H10+ 1 166.0777 -0.43
  167.0855 C13H11+ 1 167.0855 0.05
  176.0619 C14H8+ 1 176.0621 -0.82
  177.0699 C14H9+ 1 177.0699 -0.1
  178.0777 C14H10+ 1 178.0777 -0.08
  181.0646 C13H9O+ 1 181.0648 -0.82
  194.0727 C14H10O+ 1 194.0726 0.42
  195.0805 C14H11O+ 1 195.0804 0.28
  205.0761 C14H9N2+ 1 205.076 0.38
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  55.0544 69531.9 5
  57.07 198430.6 16
  69.0699 497465.7 41
  71.0856 164784.8 13
  83.0855 96540.5 8
  89.0598 15629.6 1
  133.0283 26717.2 2
  135.0441 25294.4 2
  152.0619 86356.6 7
  165.0696 111554.7 9
  166.0776 40170.6 3
  167.0855 218818.6 18
  176.0619 44895 3
  177.0699 1073472.4 89
  178.0777 266014 22
  181.0646 323571.2 26
  194.0727 483693.2 40
  195.0805 11990888 999
  205.0761 48160.3 4
//

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