ACCESSION: UF027212
RECORD_TITLE: Benz[a]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 272
CH$NAME: Benz[a]acridine
CH$NAME: benz[a]acridine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H11N
CH$EXACT_MASS: 229.0891
CH$SMILES: c1ccc2c(c1)ccc1nc3ccccc3cc21
CH$IUPAC: InChI=1S/C17H11N/c1-3-7-14-12(5-1)9-10-17-15(14)11-13-6-2-4-8-16(13)18-17/h1-11H
CH$LINK: CAS 12041-95-1
CH$LINK: PUBCHEM CID:9180
CH$LINK: INCHIKEY JEGZRTMZYUDVBF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8825
AC$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 355.06799
MS$FOCUSED_ION: PRECURSOR_M/Z 230.09643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  128.0493 6372 30
  129.0446 1189.8 5
  151.0541 1495.7 7
  155.0603 2074 9
  169.0647 1154.7 5
  176.0618 1766.1 8
  178.0651 1848 8
  190.0649 1253.1 6
  200.062 3445.1 16
  201.0698 3174.5 15
  202.0775 110326.7 528
  203.0728 13709.5 65
  203.0854 2566.8 12
  204.0806 5462.5 26
  205.0649 1069.4 5
  214.065 1853.8 8
  215.0728 2653.7 12
  220.0754 1012.5 4
  227.0728 17430.4 83
  228.0806 208535.6 999
  229.0884 169013.3 809
  230.0962 83639.3 400
