ACCESSION: MSBNK-Athens_Univ-AU251705
RECORD_TITLE: Acridine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 8.623 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$FOCUSED_ION: BASE_PEAK 180.0796
MS$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$SPLASH: splash10-0fb9-0900000000-d0f2cb5e4304eb011d59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0377 C10H5+ 1 125.0386 -7.18
  126.0453 C10H6+ 1 126.0464 -8.51
  127.053 C10H7+ 1 127.0542 -10.03
  128.0486 C9H6N+ 1 128.0495 -7.04
  139.0526 C11H7+ 1 139.0542 -12
  140.048 C10H6N+ 1 140.0495 -10.4
  141.0544 C10H7N+ 1 141.0573 -20.8
  149.037 C12H5+ 1 149.0386 -10.4
  150.045 C12H6+ 1 150.0464 -9.11
  151.0527 C12H7+ 1 151.0542 -10.34
  152.0608 C12H8+ 1 152.0621 -8.24
  153.0636 C11[13]CH8+ 1 153.066 -15.59
  154.064 C11H8N+ 1 154.0651 -7.63
  164.0481 C12H6N+ 1 164.0495 -8.21
  165.0561 C12H7N+ 1 165.0573 -7.4
  176.0471 C13H6N+ 1 176.0495 -13.35
  177.0558 C13H7N+ 1 177.0573 -8.29
  178.064 C13H8N+ 1 178.0651 -6.19
  179.0709 C13H9N+ 1 179.073 -11.49
  180.0789 C13H10N+ 1 180.0808 -10.45
  181.0824 C12[13]CH10N+ 1 181.0847 -12.38
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  125.0377 3648 16
  126.0453 12056 53
  127.053 13648 60
  128.0486 18804 83
  139.0526 2268 10
  140.048 8000 35
  141.0544 4288 19
  149.037 1560 6
  150.045 26916 119
  151.0527 34492 153
  152.0608 224428 999
  153.0636 28956 128
  154.064 12112 53
  164.0481 2276 10
  165.0561 1972 8
  176.0471 1380 6
  177.0558 34404 153
  178.064 176288 784
  179.0709 147156 655
  180.0789 85588 380
  181.0824 10576 47
//