ACCESSION: MSBNK-Athens_Univ-AU229362
RECORD_TITLE: PHIP; LC-ESI-QTOF; MS2; CE: Ramp 20.9-31.4 eV; R=35000; [M-H]-
DATE: 2019.03.28
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2293

CH$NAME: PHIP
CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine
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: 224.1061964
CH$SMILES: CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.9-31.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.265 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 59.0135
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0989
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0a4i-0290000000-cc29d0920b0bae974dab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  167.0598 C11H7N2- 1 167.0615 -9.8
  181.0647 C11H7N3- 1 181.0645 0.72
  208.0753 C12H8N4- 1 208.0754 -0.92
  209.0739 C11[13]CH8N4- 1 209.0783 -20.75
  223.0981 C13H11N4- 1 223.0989 -3.51
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  167.0598 480 230
  181.0647 312 149
  208.0753 2080 999
  209.0739 308 147
  223.0981 700 336
//