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MassBank Record: MT000067

Proline; LC-ESI-IT; MS2; m/z: 116.1; [M+H]+

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

ACCESSION: MT000067
RECORD_TITLE: Proline; LC-ESI-IT; MS2; m/z: 116.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Proline
CH$COMPOUND_CLASS: Natural Product; Amino acids
CH$FORMULA: C5H9NO2
CH$EXACT_MASS: 115.06333
CH$SMILES: OC(=O)C(C1)NCC1
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
CH$LINK: CAS 147-85-3
CH$LINK: HMDB HMDB00162
CH$LINK: KEGG C00148
CH$LINK: INCHIKEY ONIBWKKTOPOVIA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9041104

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 116.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00di-9000000000-ae7c090c11b5c00b370d
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  70.1 100.0 999
  71.2 1.6 16
  73.2 0.1 1
  97.1 1.2 12
  98.2 0.2 2
  99.1 0.1 1
  116.1 0.3 3
//

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