ACCESSION: MSBNK-Metabolon-MT000062
RECORD_TITLE: Threonylphenylalanine; LC-ESI-IT; MS2; m/z: 265.2; [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$NAME: Threonylphenylalanine
CH$COMPOUND_CLASS: Natural Product; Peptide
CH$FORMULA: C₁₃H₁₈N₂O₄
CH$EXACT_MASS: 266.12666
CH$SMILES: CC(O)C(N)C(=O)NC(C(O)=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C13H18N2O4/c1-8(16)11(14)12(17)15-10(13(18)19)7-9-5-3-2-4-6-9/h2-6,8,10-11,16H,7,14H2,1H3,(H,15,17)(H,18,19)/t8-,10+,11+/m1/s1
CH$LINK: CAS 16875-27-7
CH$LINK: INCHIKEY IQHUITKNHOKGFC-MIMYLULJSA-N

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

MS$FOCUSED_ION: PRECURSOR_M/Z 265.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-00di-0090000000-1baedce15402e26e7dcf
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  147.2 0.4 4
  164.2 0.8 8
  177.2 0.2 2
  221.1 100.0 999
  222.1 8.3 83
  247.2 0.2 2
//