ACCESSION: UF026513
RECORD_TITLE: 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 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 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 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: 46
PK$PEAK: m/z int. rel.int.
  75.0232 2765.4 7
  77.0388 22631.8 60
  89.0389 1983.3 5
  90.0468 1608.2 4
  95.0495 4013.4 10
  101.039 1932.9 5
  102.0467 1715.3 4
  103.0546 2933.2 7
  105.0451 7662.6 20
  113.0389 3441.3 9
  115.0546 2704.7 7
  116.0498 2012.6 5
  117.0578 1904.1 5
  119.0494 1786.8 4
  125.039 4996.2 13
  126.0468 14097.9 37
  127.042 2163.9 5
  127.0546 26689.8 71
  128.0499 65905.9 177
  128.0625 4220 11
  129.0451 30291 81
  129.0577 4104.3 11
  130.0405 2578.5 6
  130.0655 1635.5 4
  139.0547 2118.5 5
  140.05 16500.6 44
  141.0578 7867.8 21
  145.0653 8158.3 21
  146.0606 10967.4 29
  150.047 16684 44
  151.0548 53747.4 144
  152.0625 370827.2 999
  153.0578 37542.2 101
  153.0704 14609.4 39
  154.0656 20146.6 54
  155.0609 60239.1 162
  164.0501 3514.3 9
  165.0579 1718.4 4
  169.0654 49488 133
  170.0607 5069.8 13
  177.0579 48450.3 130
  178.0657 277044 746
  179.061 47284.7 127
  179.0735 250513.2 674
  180.0813 122382.3 329
  194.0606 1554 4
