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MassBank Record: PS046804

(S)-(+)-2-(anilinomethyl)pyrrolidine, (S)-(+)-N-(2-Pyrrolidinomethyl)aniline, (2S)-Phenylpyrrolidin-2-ylmethylamine; LC-ESI-QQ; MS2

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

ACCESSION: PS046804
RECORD_TITLE: (S)-(+)-2-(anilinomethyl)pyrrolidine, (S)-(+)-N-(2-Pyrrolidinomethyl)aniline, (2S)-Phenylpyrrolidin-2-ylmethylamine; 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 Aldrich, 374911.
COMMENT: PRIMe compound in-house ID H0065
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$NAME: (S)-(+)-2-(anilinomethyl)pyrrolidine
CH$NAME: (S)-(+)-N-(2-Pyrrolidinomethyl)aniline
CH$NAME: (2S)-Phenylpyrrolidin-2-ylmethylamine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Pyrrolidine
CH$FORMULA: C11H16N2
CH$EXACT_MASS: 176.263
CH$SMILES: C1CC(NC1)CNC2=CC=CC=C2
CH$IUPAC: InChI=1S/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2
CH$LINK: CAS 64030-44-0
CH$LINK: PUBCHEM CID:6950385
CH$LINK: INCHIKEY MCHWKJRTMPIHRA-UHFFFAOYSA-N

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 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 177.25

PK$SPLASH: splash10-053r-9000000000-d39cbc3d721ebce71677
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  30.0 5636.0 32
  42.0 15059.0 84
  54.0 6714.0 38
  55.0 47559.0 266
  56.0 93608.0 524
  82.0 6514.0 36
  83.0 28400.0 159
  84.0 178561.0 999
//

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