ACCESSION: UF026512
RECORD_TITLE: Acridine; APCI-ITFT; MS2; CE: 120; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 265
CH$NAME: Acridine
CH$NAME: acridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H9N
CH$EXACT_MASS: 179.0735
CH$SMILES: c1ccc2c(c1)cc1ccccc1n2
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$LINK: PUBCHEM CID:9215
CH$LINK: INCHIKEY DZBUGLKDJFMEHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8860
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 180.0802
MS$FOCUSED_ION: PRECURSOR_M/Z 180.08078
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.0388 2997.8 4
  117.0577 1165.9 1
  127.0548 3696.7 5
  128.0499 41293.2 59
  129.0452 5303.3 7
  130.0656 1522.3 2
  140.05 4332.3 6
  141.0578 3656.7 5
  145.0654 2914.3 4
  146.0606 9004.7 12
  150.047 1387.6 1
  151.0548 29580.5 42
  152.0626 291577.9 417
  153.0579 6766.7 9
  153.0704 36855.5 52
  154.0657 20712.9 29
  155.0609 28143.4 40
  165.0578 1610.1 2
  169.0654 23794.5 34
  170.0607 2432.4 3
  177.058 14990.9 21
  178.0658 125327.7 179
  179.0611 24645.1 35
  179.0736 354255 507
  180.0813 697079.6 999
