ACCESSION: MSBNK-Metabolon-MT000089
RECORD_TITLE: Glycylvaline; LC-ESI-IT; MS2; m/z: 175.1; [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$NAME: Glycylvaline
CH$COMPOUND_CLASS: Natural Product; Peptide
CH$FORMULA: C₇H₁₄N₂O₃
CH$EXACT_MASS: 174.10044
CH$SMILES: NCC(=O)NC([H])(C(C)C)C(O)=O
CH$IUPAC: InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
CH$LINK: CAS 1963-21-9
CH$LINK: INCHIKEY STKYPAFSDFAEPH-LURJTMIESA-N
CH$LINK: COMPTOX DTXSID90879005

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$FOCUSED_ION: PRECURSOR_M/Z 175.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-056r-0900000000-99f1c536c72d3bf875f5
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.2 0.7 7
  118.2 9.7 97
  129.1 100.0 999
  130.1 0.3 3
  157.0 52.7 526
  158.1 0.3 3
//