ACCESSION: MSBNK-CASMI_2016-SM802652
RECORD_TITLE: 9-Anthracenecarboxylic acid; 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 8026

CH$NAME: 9-Anthracenecarboxylic acid
CH$NAME: Anthracene-9-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₂
CH$EXACT_MASS: 222.06808
CH$SMILES: OC(=O)C1=C2C=CC=CC2=CC2=CC=CC=C12
CH$IUPAC: InChI=1S/C15H10O2/c16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14/h1-9H,(H,16,17)
CH$LINK: CAS 723-62-6
CH$LINK: CHEBI 34507
CH$LINK: KEGG C13699
CH$LINK: PUBCHEM CID:2201
CH$LINK: INCHIKEY XGWFJBFNAQHLEF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2116
CH$LINK: COMPTOX DTXSID7049427

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 NEGATIVE
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 11.007 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 91.0022
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0608
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$SPLASH: splash10-004i-0920000000-74d6774211ae2552ee49
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  177.071 C14H9- 1 177.071 -0.12
  193.0656 C14H9O- 1 193.0659 -1.29
  221.0608 C15H9O2- 1 221.0608 -0.2
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  177.071 4994870 999
  193.0656 12217.2 2
  221.0608 1156631.1 231
//