MassBank Record: SM831701



 PHIP; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 1476
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //