ACCESSION: MSBNK-Athens_Univ-AU251704
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 8.588 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$FOCUSED_ION: BASE_PEAK 180.08
MS$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$SPLASH: splash10-003r-0900000000-abaa33f45cc78668c23d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.046 C10H6+ 1 126.0464 -3.39
  127.0527 C10H7+ 1 127.0542 -12.07
  128.0487 C9H6N+ 1 128.0495 -6.19
  140.0488 C10H6N+ 1 140.0495 -5.05
  141.0558 C10H7N+ 1 141.0573 -10.68
  150.0455 C12H6+ 1 150.0464 -5.84
  151.0529 C12H7+ 1 151.0542 -8.6
  152.0611 C12H8+ 1 152.0621 -6.33
  153.066 C11[13]CH8+ 1 153.066 0.32
  154.0647 C11H8N+ 1 154.0651 -2.92
  177.0562 C13H7N+ 1 177.0573 -6.13
  178.0641 C13H8N+ 1 178.0651 -5.99
  179.0717 C13H9N+ 1 179.073 -7.2
  180.0798 C13H10N+ 1 180.0808 -5.56
  181.0828 C12[13]CH10N+ 1 181.0847 -10.17
  182.0862 C11[13]C2H10N+ 1 182.088 -10.09
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  126.046 4368 9
  127.0527 7104 14
  128.0487 13732 28
  140.0488 4136 8
  141.0558 3288 6
  150.0455 9796 20
  151.0529 20676 43
  152.0611 227804 480
  153.066 37700 79
  154.0647 14548 30
  177.0562 19184 40
  178.0641 115044 242
  179.0717 247076 521
  180.0798 473536 999
  181.0828 51212 108
  182.0862 3832 8
//