MassBank Record: MSBNK-Keio_Univ-KO003745
ACCESSION: MSBNK-Keio_Univ-KO003745
RECORD_TITLE: DL-Pipecolic acid; LC-ESI-QQ; MS2; CE:30 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$NAME: 2-Piperidinecarboxylic acid
CH$NAME: L-Pipecolate
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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 130
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-9000000000-e5b2220b7410a3429b95
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
40.900 29703.0 1
42.000 69307.0 1
42.900 34653.5 1
43.900 59406.0 1
55.000 574258.0 6
56.200 4242578.5 42
57.200 64356.5 1
64.800 54455.5 1
67.000 1049506.0 10
69.300 227723.0 2
70.300 69307.0 1
71.200 84158.5 1
74.200 39604.0 1
79.800 24752.5 1
81.000 29703.0 1
82.400 371287.5 4
83.400 143564.5 1
84.200 101703072.0 999
85.500 19802.0 1
95.100 79208.0 1
112.000 108911.0 1
113.400 207921.0 2
130.000 603961.0 6
//
system version 2.2.6-SNAPSHOT