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MassBank Record: KO001632

DL-Pipecolic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-

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

ACCESSION: KO001632
RECORD_TITLE: DL-Pipecolic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID P048

CH$NAME: Pipecolate
CH$NAME: Pipecolic acid
CH$NAME: L-Pipecolate
CH$NAME: 2-Piperidinecarboxylic acid
CH$NAME: Pipecolinic acid
CH$NAME: DL-Pipecolic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H11NO2
CH$EXACT_MASS: 129.07898
CH$SMILES: OC(=O)C([H])(C1)NCCC1
CH$IUPAC: InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1
CH$LINK: CAS 3105-95-1
CH$LINK: CHEBI 30913
CH$LINK: KEGG C00408
CH$LINK: NIKKAJI J215.717I
CH$LINK: PUBCHEM SID:3698
CH$LINK: INCHIKEY HXEACLLIILLPRG-YFKPBYRVSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 128
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0900000000-abb8b4f2daaa91bfa758
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  45.800 183168.5 11
  82.000 331683.5 19
  85.700 9901.0 1
  126.300 39604.0 2
  128.000 17386156.0 999
//

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