MassBank Record: PT100210

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o-Phenanthroline Monohydrate, 1,10-phenanthroline, 1,10-Phenanthroline monohydrate; LC-ESI-QTOF; MS2

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

ACCESSION: PT100210
RECORD_TITLE: o-Phenanthroline Monohydrate, 1,10-phenanthroline, 1,10-Phenanthroline monohydrate; LC-ESI-QTOF; MS2
DATE: 2008.07.24
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: o-Phenanthroline Monohydrate
CH$NAME: 1,10-phenanthroline
CH$NAME: 1,10-Phenanthroline monohydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Phenanthroline
CH$FORMULA: C12H8N2
CH$EXACT_MASS: 180.21
CH$SMILES: C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1
CH$IUPAC: InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
CH$LINK: CAS 66-71-7
CH$LINK: INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 181.07654

PK$SPLASH: splash10-001i-0900000000-94a0600a96f48f8aa145
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  127.0552 116.4 51
  154.066 231.1 102
  181.0765 2264.0 999
//