ACCESSION: MSBNK-Athens_Univ-AU251703
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2517

CH$NAME: Acridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉N
CH$EXACT_MASS: 179.0734993
CH$SMILES: C1=CC2=CC3=CC=CC=C3N=C2C=C1
CH$IUPAC: InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H
CH$LINK: CAS 260-94-6
CH$LINK: CHEBI 36420
CH$LINK: KEGG C20141
CH$LINK: PUBCHEM CID:9215
CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8860
CH$LINK: COMPTOX DTXSID8059766

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.629 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 180.0797
MS$FOCUSED_ION: PRECURSOR_M/Z 180.0808
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-001i-0900000000-e65b23a1cc6bce2bf237
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  152.0608 C12H8+ 1 152.0621 -8.01
  153.0665 C12H9+ 1 153.0699 -22.22
  178.064 C13H8N+ 1 178.0651 -6.53
  179.0715 C13H9N+ 1 179.073 -8.21
  180.0797 C13H10N+ 1 180.0808 -6.15
  181.083 C12[13]CH10N+ 1 181.0847 -9.46
  182.0863 C11[13]C2H10N+ 1 182.088 -9.64
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  152.0608 63112 50
  153.0665 16652 13
  178.064 30572 24
  179.0715 86892 69
  180.0797 1248624 999
  181.083 120260 96
  182.0863 6880 5
//