ACCESSION: UF024914
RECORD_TITLE: 2-Aminoanthracene; APCI-ITFT; MS2; CE: 180; R=60000; [M+H]+;  direct infusion
DATE: 2012.05.28
AUTHORS: 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 249
CH$NAME: 2-Aminoanthracene
CH$NAME: 2-Anthramine
CH$NAME: 2-anthracenamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H11N
CH$EXACT_MASS: 193.08915
CH$SMILES: NC1=CC2=CC3=CC=CC=C3C=C2C=C1
CH$IUPAC: InChI=1S/C14H11N/c15-14-6-5-12-7-10-3-1-2-4-11(10)8-13(12)9-14/h1-9H,15H2
CH$LINK: CAS 613-13-8
CH$LINK: CHEBI 34260
CH$LINK: KEGG C14417
CH$LINK: PUBCHEM CID:11937
CH$LINK: INCHIKEY YCSBALJAGZKWFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11443
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 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 194.09665
MS$FOCUSED_ION: PRECURSOR_M/Z 194.09643
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  75.023 11127.7 29
  77.0386 28266.8 75
  87.0226 1132.5 3
  87.0232 1143.7 3
  91.0543 2316.4 6
  95.0492 15094.7 40
  99.023 9906.3 26
  102.0464 33768.8 90
  105.0447 14615.4 39
  115.0542 59152.4 157
  125.0386 18154.5 48
  126.0464 53275.6 142
  127.0542 17496.5 46
  128.062 19612.7 52
  129.0447 13132.6 35
  139.0542 45828 122
  140.0496 4133.6 11
  140.0621 1860.4 4
  141.0699 4415.1 11
  143.0491 2595.2 6
  145.0648 4007.2 10
  149.0386 8514.3 22
  150.0464 344690.6 920
  151.0542 47152.6 125
  152.062 60373.8 161
  153.0699 1006.1 2
  155.0604 24946.9 66
  163.0542 21196.6 56
  164.062 41041.8 109
  165.0699 374054 999
  166.0651 2915.3 7
  166.0776 2203.5 5
  167.0729 1914.4 5
  168.057 20207.1 53
  169.0647 79739.5 212
  174.0464 43085.2 115
  175.0542 35277.7 94
  176.062 287905 768
  177.0572 5948.1 15
  177.0697 9308.5 24
  178.0776 6569.9 17
  179.0602 41597 111
  190.065 12100.9 32
  191.0728 13627.3 36
  192.0806 3203.1 8
  193.0647 27219.6 72
  193.0884 4954.3 13
  203.0602 23653.1 63
