ACCESSION: UF027113
RECORD_TITLE: PhIP; APCI-ITFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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.
  77.0385 3438.4 32
  79.0291 1283.4 12
  89.0386 4809.3 46
  90.0464 7629 73
  91.0541 1713.5 16
  102.0464 4469.5 42
  103.0542 5275.8 50
  104.0495 3892.7 37
  105.0447 3769.9 36
  113.0385 5669.6 54
  114.0463 22115.3 212
  115.0541 71149.5 682
  116.0494 2851.4 27
  116.0619 1593.4 15
  117.0572 8520.4 81
  118.0412 1916.3 18
  126.0462 2025 19
  127.0541 5594.4 53
  128.0494 12026.1 115
  128.0619 3460.9 33
  129.0447 4074.7 39
  129.0572 7661.9 73
  130.065 26781 256
  132.0569 6858.2 65
  139.0417 1755.8 16
  140.0494 104138.4 999
  141.0572 23563.7 226
  142.0525 2025.8 19
  142.0651 6277 60
  143.0728 2525.6 24
  146.0599 3722.8 35
  154.065 2613.5 25
  155.0602 68515.4 657
  156.0681 4280.9 41
  157.076 2819.3 27
  165.0446 2696.3 25
  166.0525 1773.2 17
  167.0603 10675.4 102
  168.0681 20132.1 193
  169.076 4295 41
  169.0882 1538.5 14
  169.0961 1103.1 10
  181.0759 1775.3 17
  182.0712 11661.2 111
  183.0791 6776.2 65
  192.0556 942.3 9
  193.0637 1039.9 9
  209.082 6015.8 57
  210.0899 6026.3 57
