ACCESSION: UF027112
RECORD_TITLE: PhIP; APCI-ITFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  79.029 1185.7 8
  90.0464 3978.2 27
  103.0542 3273.1 22
  104.0494 6211.7 42
  105.0447 2961.9 20
  108.0432 1327 9
  114.0463 6142.1 42
  115.0541 48223.6 333
  116.0494 2700 18
  116.062 2429.7 16
  117.0572 7273.1 50
  118.0412 2014.2 13
  127.0541 3699.4 25
  128.0494 4446.9 30
  128.062 2601.5 17
  129.0572 7569.6 52
  129.0697 1828.3 12
  130.065 30255.8 209
  132.0569 3802.4 26
  140.0494 56163.8 388
  141.0572 49099.1 339
  142.0525 2294.4 15
  142.0651 12411.4 85
  143.0729 10856.3 75
  146.06 4415.4 30
  147.0663 2328.1 16
  154.0651 7874.4 54
  155.0602 53397.8 369
  156.0681 10998.1 76
  156.0806 2684.1 18
  157.0759 11415.8 78
  158.0837 2121.5 14
  166.0524 3629.6 25
  167.0603 20352.1 140
  168.0681 64274.9 444
  169.0759 15807.8 109
  170.0838 1595.2 11
  181.0759 2429.5 16
  182.0711 29446 203
  183.079 48233.8 333
  184.0868 2256.6 15
  185.0707 2451.1 16
  192.0552 1232.9 8
  193.0635 2644.8 18
  209.082 39005 269
  210.0898 144554.7 999
  223.0976 3498.6 24
  225.1134 3411.7 23
