ACCESSION: UF027214
RECORD_TITLE: Benz[a]acridine; APCI-ITFT; MS2; CE: 180; 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 180 (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: 33
PK$PEAK: m/z int. rel.int.
  75.0229 3172.1 33
  77.0385 2659.1 28
  102.0464 1777.4 18
  105.0447 2061.1 21
  126.0462 2121.1 22
  129.0446 3440.6 36
  139.054 2560 27
  150.0463 11066.3 117
  151.0542 7657.3 81
  152.0619 10467.9 111
  155.0602 2152.7 22
  169.0646 4014.2 42
  176.062 14846.4 158
  177.0573 8962.7 95
  178.0651 2911.4 31
  179.0603 5005.7 53
  179.0732 1303.3 13
  190.0651 2640.7 28
  200.0619 80028.4 852
  201.0572 10266.3 109
  201.0698 15006.9 159
  202.065 16759.7 178
  202.0776 16698.1 177
  203.0729 5528 58
  205.0649 1864.4 19
  214.0649 2303.1 24
  219.0805 2592.5 27
  220.0757 1987.8 21
  226.065 38078.9 405
  227.0728 93747.6 999
  228.0806 69503.2 740
  229.0759 1895.9 20
  244.0755 5218.2 55
