ACCESSION: MSBNK-CASMI_2016-SM831701
RECORD_TITLE: PHIP; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8317

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$EXACT_MASS: 224.10620
CH$SMILES: Cn1c2cc(cnc2[nH]c1=N)-c1ccccc1
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 106105-17-3
CH$LINK: CHEBI 76290
CH$LINK: KEGG C16038
CH$LINK: PUBCHEM CID:1530
CH$LINK: INCHIKEY UQVKZNNCIHJZLS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1476
CH$LINK: COMPTOX DTXSID3037628

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.987 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 225.1132
MS$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 2.3.1

PK$SPLASH: splash10-004i-0090000000-f3cfae76fa7ac8760463
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  140.0492 C10H6N+ 1 140.0495 -1.62
  157.0761 C10H9N2+ 1 157.076 0.35
  165.0771 C7H9N4O+ 1 165.0771 -0.05
  167.0606 C11H7N2+ 1 167.0604 1.18
  181.0757 C12H9N2+ 1 181.076 -1.76
  183.0918 C12H11N2+ 1 183.0917 0.8
  184.0869 C11H10N3+ 1 184.0869 -0.08
  208.0871 C13H10N3+ 1 208.0869 0.83
  210.0901 C12H10N4+ 1 210.09 0.3
  225.1135 C13H13N4+ 1 225.1135 0.08
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  140.0492 378344.3 1
  157.0761 954753.4 2
  165.0771 533124.4 1
  167.0606 713824.9 2
  181.0757 414517.3 1
  183.0918 853020 2
  184.0869 714435.6 2
  208.0871 1426030.6 4
  210.0901 14844303 43
  225.1135 342511808 999
//