ACCESSION: UF027110
RECORD_TITLE: PhIP; APCI-ITFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  104.0495 1304.2 2
  106.0399 3033.8 5
  115.0541 10997.1 20
  117.0572 2950.6 5
  127.0542 1138.2 2
  129.0698 1599.3 2
  130.065 16345.1 30
  140.0493 17119.5 32
  141.0572 4950.9 9
  142.065 6993.7 13
  143.0728 9286.3 17
  147.0663 4906.2 9
  154.0649 15469.2 28
  155.0602 9237 17
  156.068 4105.2 7
  156.0806 4794.4 8
  157.0759 30091.4 56
  165.0769 6747.9 12
  167.0602 17736.9 33
  168.068 30668.2 57
  169.0758 7753.2 14
  170.0836 2186.6 4
  171.0916 2869.9 5
  172.0755 2957.2 5
  181.0759 6738.7 12
  182.0711 3814.1 7
  183.0789 26803.7 50
  183.0915 11508.2 21
  184.0868 6508.1 12
  185.0707 2338 4
  193.0633 2244.5 4
  196.0867 1685.9 3
  198.1021 2388.3 4
  208.0867 10427.7 19
  209.082 28185.5 52
  210.0898 534319.5 999
  223.0978 2568.8 4
  224.1048 1689.7 3
  225.1132 226127.4 422
