ACCESSION: MSBNK-UFZ-UA000903
RECORD_TITLE: PHIP; APCI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.06.24
AUTHORS: C. Gallampois (Umea), E. Schymanski (Eawag), W. Brack (UFZ)
LICENSE: CC BY
COPYRIGHT: Copyright (C) Eawag, 2014
PUBLICATION: Multi-criteria approach for tentative identification of polyaromatic river mutagens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 9

CH$NAME: PHIP
CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-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
CH$LINK: COMPTOX DTXSID3037628

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT Direct infusion experiment
AC$CHROMATOGRAPHY: FLOW_RATE 5 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME N/A min
AC$CHROMATOGRAPHY: SOLVENT A methanol
AC$CHROMATOGRAPHY: SOLVENT B N/A

MS$FOCUSED_ION: BASE_PEAK 225.1135
MS$FOCUSED_ION: PRECURSOR_M/Z 225.1135
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.5.2.3

PK$SPLASH: splash10-004i-0090000000-d014b289386a8225dce2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0537 C9H7+ 1 115.0542 -4.14
  140.0492 C10H6N+ 1 140.0495 -1.97
  142.0649 C10H8N+ 1 142.0651 -1.87
  143.0727 C10H9N+ 1 143.073 -1.68
  147.0663 C7H7N4+ 1 147.0665 -1.58
  154.065 C11H8N+ 1 154.0651 -0.75
  156.0805 C11H10N+ 1 156.0808 -2.02
  157.0758 C10H9N2+ 1 157.076 -1.18
  165.0767 C7H9N4O+ 1 165.0771 -2.1
  167.0602 C11H7N2+ 1 167.0604 -1.11
  168.068 C11H8N2+ 1 168.0682 -0.89
  171.0916 C11H11N2+ 1 171.0917 -0.2
  181.0758 C12H9N2+ 1 181.076 -1.3
  183.0914 C12H11N2+ 1 183.0917 -1.56
  184.0866 C11H10N3+ 1 184.0869 -1.49
  185.0707 C11H9N2O+ 1 185.0709 -1.51
  191.0601 C13H7N2+ 1 191.0604 -1.33
  198.1022 C12H12N3+ 1 198.1026 -2.09
  208.0865 C13H10N3+ 1 208.0869 -1.89
  209.0816 C12H9N4+ 1 209.0822 -2.5
  210.0895 C12H10N4+ 1 210.09 -2.18
  225.1128 C13H13N4+ 1 225.1135 -3.12
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  115.0537 2440.6 1
  140.0492 8442.2 3
  142.0649 7314.4 3
  143.0727 6933.6 2
  147.0663 15961.9 6
  154.065 4057.7 1
  156.0805 2378.6 1
  157.0758 28434.9 12
  165.0767 5823.3 2
  167.0602 37942.3 16
  168.068 3430.6 1
  171.0916 3112.6 1
  181.0758 20996.2 8
  183.0914 37432.3 15
  184.0866 32700 13
  185.0707 3126.7 1
  191.0601 2762.6 1
  198.1022 14500.4 6
  208.0865 103985.7 44
  209.0816 4261 1
  210.0895 581907 246
  225.1128 2358712 999
//