MassBank Record: UA000901

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PHIP; ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: UA000901
RECORD_TITLE: PHIP; ESI-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: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$SPLASH: splash10-004i-0090000000-19ebcab9e92cf28fe665
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0495 C10H6N+ 1 140.0495 -0.11
  142.065 C10H8N+ 1 142.0651 -0.81
  143.0729 C10H9N+ 1 143.073 -0.63
  147.0664 C7H7N4+ 1 147.0665 -0.56
  157.076 C10H9N2+ 1 157.076 -0.41
  167.0603 C11H7N2+ 1 167.0604 -0.33
  181.076 C12H9N2+ 1 181.076 0.03
  183.0916 C12H11N2+ 1 183.0917 -0.14
  184.0869 C11H10N3+ 1 184.0869 -0.18
  198.1025 C12H12N3+ 1 198.1026 -0.57
  208.0869 C13H10N3+ 1 208.0869 -0.21
  210.0899 C12H10N4+ 1 210.09 -0.42
  225.1134 C13H13N4+ 1 225.1135 -0.37
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  140.0495 94995.9 1
  142.065 69850 1
  143.0729 70262.8 1
  147.0664 165299.3 3
  157.076 255500 4
  167.0603 352147.3 6
  181.076 212015.7 4
  183.0916 337191.3 6
  184.0869 307677.6 5
  198.1025 127555.3 2
  208.0869 1013618.3 19
  210.0899 5599981.7 108
  225.1134 51609171.7 999
//