MassBank Record: PS002105

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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: PS002105
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 50

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

PK$SPLASH: splash10-003r-0900000000-3b7143b3d2077a912907
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  76.0 3792.0 60
  77.0 12726.0 201
  101.0 4050.0 64
  126.0 8134.0 129
  127.0 26441.0 418
  128.0 6033.0 95
  152.0 4306.0 68
  153.0 11494.0 182
  154.0 27602.0 437
  176.0 2860.0 45
  177.0 5331.0 84
  178.0 9107.0 144
  179.0 17911.0 283
  180.0 20160.0 319
  181.0 63168.0 999
  182.0 9246.0 146
  183.0 2467.0 39
//