ACCESSION: UF027111
RECORD_TITLE: PhIP; APCI-ITFT; MS2; CE: 105; 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 271
CH$NAME: PhIP
CH$NAME: (1-methyl-6-phenyl-imidazo[4,5-b]pyridin-2-yl)amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H12N4
CH$EXACT_MASS: 224.1062
CH$SMILES: Cn1c2c(ncc(c2)c2ccccc2)nc1N
CH$IUPAC: InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)
CH$LINK: CAS 105650-23-5
CH$LINK: KEGG C16038
CH$LINK: PUBCHEM CID:1530
CH$LINK: INCHIKEY UQVKZNNCIHJZLS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1476
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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 225.11168
MS$FOCUSED_ION: PRECURSOR_M/Z 225.11347
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  79.029 1781.5 5
  103.054 1203.2 3
  104.0494 3861.2 10
  105.0447 1727.1 4
  106.0398 1728.4 4
  108.043 1505.4 4
  114.0464 1516.9 4
  115.0541 24822.1 70
  116.062 1521.1 4
  117.0572 3861.4 10
  127.0541 2698 7
  128.0493 1339.7 3
  128.062 1270.2 3
  129.0572 2853.3 8
  129.0697 2317.5 6
  130.065 22484.6 63
  140.0494 33488.5 94
  141.0572 26331.8 74
  142.0651 10859.4 30
  143.0728 11621.8 32
  146.0599 2396.4 6
  147.0663 2566.7 7
  154.065 11384.6 32
  155.0602 24826.3 70
  156.0681 9896.5 27
  156.0807 4553.7 12
  157.0759 15293.9 43
  158.0839 1678.4 4
  165.0768 1851.3 5
  166.0523 1607.7 4
  167.0602 15026.6 42
  168.068 62539.8 176
  169.076 15599.4 44
  169.0885 1107.2 3
  169.0965 927.7 2
  170.0838 2060.3 5
  181.0759 4876.5 13
  182.0712 14826.3 41
  183.079 52556 148
  183.0915 5124.3 14
  184.0868 3260.4 9
  185.0708 1917.7 5
  193.0632 2592 7
  196.0869 1233.7 3
  208.0867 4278.1 12
  209.082 44151 124
  210.0898 353241 999
  223.0977 3499.7 9
  225.1133 37482.3 106
