MassBank Record: PS002101

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

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

ACCESSION: PS002101
RECORD_TITLE: o-Phenanthroline Monohydrate, 1,10-Phenanthroline monohydrate; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA, P9375.
COMMENT: PRIMe compound in-house ID 21
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: o-Phenanthroline Monohydrate
CH$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$LINK: KEGG C00604
CH$LINK: PUBCHEM CID:1318
CH$LINK: INCHIKEY DGEZNRSVGBDHLK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1025857

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 181.19

PK$SPLASH: splash10-001i-0900000000-ef15ad1f9b184576b5ba
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  181.0 17062949.0 999
//