ACCESSION: MSBNK-UFZ-WANA008913D9F1PH
RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 2-Acetonaphthone
CH$NAME: 2-Acetylnaphthalene
CH$NAME: 1-naphthalen-2-ylethanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀O
CH$EXACT_MASS: 170.07316494
CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1
CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
CH$LINK: CAS 93-08-3
CH$LINK: CHEBI 52364
CH$LINK: PUBCHEM CID:7122
CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 6855
CH$LINK: COMPTOX DTXSID2041389

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.439 min

MS$FOCUSED_ION: BASE_PEAK 116.9861
MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3090630.5
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 3.11.2

PK$SPLASH: splash10-00di-0900000000-ff0fdfb801ba8f0367ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0853 C6H11+ 1 83.0855 -3.26
  129.0703 C10H9+ 1 129.0699 3.21
  171.0808 C12H11O+ 1 171.0804 1.88
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  83.0853 1046.7 19
  129.0703 5867.3 111
  171.0808 52731 999
//