ACCESSION: UF027114
RECORD_TITLE: PhIP; APCI-ITFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  77.0385 9828 108
  89.0385 11239.3 123
  90.0464 4331.7 47
  91.0542 1856 20
  102.0463 6877.6 75
  103.0542 3357.3 36
  104.0494 3095.3 34
  105.0446 4088.3 45
  113.0385 21815.8 240
  114.0463 14010.5 154
  115.0541 58101.8 640
  116.0494 3780.3 41
  117.0572 2896 31
  118.0413 1286.3 14
  121.0395 994.4 10
  126.0462 3078.5 33
  127.0541 1407 15
  128.0494 12375.5 136
  128.062 3301 36
  129.0446 6973.4 76
  129.0573 3250.8 35
  130.065 12948 142
  132.0569 4887.2 53
  139.0416 1512.3 16
  140.0493 90691.5 999
  141.0572 5403.9 59
  142.0524 1464.7 16
  142.0649 1240.9 13
  146.06 2543.4 28
  155.0602 29917.4 329
  165.0446 2132.3 23
  166.0524 2690.2 29
  167.0602 2413.3 26
  168.0681 3298.1 36
  182.0712 1203.3 13
