ACCESSION: UF026514
RECORD_TITLE: 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 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 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 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: 45
PK$PEAK: m/z int. rel.int.
  75.0231 25918.9 94
  77.0388 52304.2 190
  89.0389 11796.6 42
  90.0467 3110.4 11
  95.0495 14750.7 53
  101.0389 5238 19
  102.0467 19948.5 72
  103.0546 2933.3 10
  105.0451 23494.7 85
  113.0389 18315.4 66
  115.0545 8624.1 31
  116.0499 2578.4 9
  117.0575 2890.8 10
  119.0495 2816.7 10
  125.039 14857.9 53
  126.0468 70156.7 254
  127.042 9342.7 33
  127.0546 30624.5 111
  128.0498 45343.4 164
  128.0624 9867.9 35
  129.0451 62379.4 226
  129.0577 6143.3 22
  130.0404 6064.4 22
  139.0547 5846.9 21
  140.0499 27430.7 99
  141.0577 4581.9 16
  145.0652 4129.3 15
  146.0605 6943.7 25
  150.0469 73532.1 267
  151.0547 100643.2 365
  152.0625 274932.8 999
  153.0577 48572.9 176
  153.0702 2802.3 10
  154.0656 5608.2 20
  155.0608 50494.9 183
  164.0501 9840.3 35
  165.0577 1153.3 4
  169.0653 78940.5 286
  170.0606 9075.4 32
  177.0578 83002.2 301
  178.0656 231569.9 841
  179.0609 70289 255
  179.0734 72788.9 264
  180.0813 11212.9 40
  194.0606 1732.3 6
