ACCESSION: MSBNK-CASMI_2016-SM804901
RECORD_TITLE: 4,7-Phenanthroline; 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 8049

CH$NAME: 4,7-Phenanthroline
CH$NAME: 4,7-phenanthrolin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₈N₂
CH$EXACT_MASS: 180.06875
CH$SMILES: C1=CN=C2C=CC3=NC=CC=C3C2=C1
CH$IUPAC: InChI=1S/C12H8N2/c1-3-9-10-4-2-8-14-12(10)6-5-11(9)13-7-1/h1-8H
CH$LINK: CAS 230-07-9
CH$LINK: CHEBI 36419
CH$LINK: PUBCHEM CID:67472
CH$LINK: INCHIKEY DATYUTWESAKQQM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60796
CH$LINK: COMPTOX DTXSID30177552

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 2.881 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 181.0757
MS$FOCUSED_ION: PRECURSOR_M/Z 181.076
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$SPLASH: splash10-001i-0900000000-cb2287ea95088334ff2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0231 C9H3+ 1 111.0229 1.56
  121.0075 C10H+ 1 121.0073 1.78
  139.018 C10H3O+ 1 139.0178 0.98
  181.0759 C12H9N2+ 1 181.076 -0.92
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  111.0231 117308 1
  121.0075 193638.5 1
  139.018 113030.4 1
  181.0759 105231808 999
//