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MassBank Record: PR100437

DL-Pipecolinic acid; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+

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

ACCESSION: PR100437
RECORD_TITLE: DL-Pipecolinic acid; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: DL-Pipecolinic acid
CH$NAME: HomoPro
CH$NAME: pipecolinic acid
CH$NAME: pipecolate
CH$NAME: Homoproline
CH$NAME: pipecolic acid
CH$NAME: 2-piperidinecarboxylic acid
CH$NAME: piperidine-2-carboxylic acid
CH$NAME: Hexahydropicolinic acid
CH$NAME: dihydrobaikiane
CH$COMPOUND_CLASS: Piperidinemonocarboxylic acids
CH$FORMULA: C6H11NO2
CH$EXACT_MASS: 129.07898
CH$SMILES: OC(=O)C(C1)NCCC1
CH$IUPAC: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)
CH$LINK: CAS 535-75-1
CH$LINK: CHEMSPIDER 388365
CH$LINK: KEGG C00408
CH$LINK: KNAPSACK C00000210
CH$LINK: PUBCHEM CID:439227
CH$LINK: INCHIKEY HXEACLLIILLPRG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40862144

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 130.08677
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9000000000-929057dfd61546bee24d
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0568 2.543 5
  56.0504 32.22 64
  67.0547 12.53 25
  69.0603 6.582 13
  82.0663 5.906 12
  83.9932 2.55 5
  84.0312 2.826 6
  84.0506 3.617 7
  84.0818 505.2 999
  84.6501 2.563 5
  85.0601 2.59 5
  130.0868 3.998 8
//

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