ACCESSION: UF027213
RECORD_TITLE: Benz[a]acridine; APCI-ITFT; MS2; CE: 150; 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 150 (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: 36
PK$PEAK: m/z int. rel.int.
  75.0228 1388.7 5
  77.0384 2302.3 9
  102.0464 1154.8 4
  105.0447 1395.7 5
  126.0463 2201.8 9
  128.0494 3433.3 14
  129.0446 3355.4 13
  139.0542 1042.7 4
  150.0464 2560.4 10
  151.054 3639.8 15
  152.0618 4034.3 16
  169.0648 1528.2 6
  176.0619 7978.4 33
  177.0572 5682.3 23
  178.0649 2364.2 9
  179.0602 2563.8 10
  179.0728 1853.1 7
  190.065 2997.8 12
  200.0619 26549.9 110
  201.0573 2624.5 10
  201.0697 23287.2 97
  202.0651 14791.3 61
  202.0775 70402.1 293
  203.0728 21325.1 88
  204.0805 3429.8 14
  205.0646 2340.9 9
  214.0649 3699.9 15
  219.0803 5126 21
  220.0754 2425.8 10
  226.065 7193.3 30
  227.0728 83527.1 348
  228.0806 239474.4 999
  229.0758 4892.8 20
  229.0884 28063.1 117
  230.0962 2715.4 11
  244.0753 1121.7 4
