ACCESSION: MSBNK-Metabolon-MT000139
RECORD_TITLE: Aspartylphenylalanine; LC-ESI-IT; MS2; m/z: 281.1; [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$NAME: Aspartylphenylalanine
CH$COMPOUND_CLASS: Natural Product; Peptide
CH$FORMULA: C₁₃H₁₆N₂O₅
CH$EXACT_MASS: 280.10592
CH$SMILES: OC(=O)CC([H])(N)C(=O)NC([H])(C(O)=O)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1
CH$LINK: CAS 13433-09-5
CH$LINK: HMDB HMDB00706
CH$LINK: INCHIKEY YZQCXOFQZKCETR-UWVGGRQHSA-N
CH$LINK: COMPTOX DTXSID20928570

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$FOCUSED_ION: PRECURSOR_M/Z 281.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03di-0090000000-a5bb00a5f0b23af52395
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  120.2 1.4 14
  166.1 14.7 147
  167.2 0.1 1
  175.2 0.2 2
  200.2 0.2 2
  203.0 0.4 4
  217.1 1.0 10
  218.1 0.2 2
  221.1 5.9 59
  222.1 0.1 1
  228.2 0.2 2
  235.1 30.3 303
  236.2 0.3 3
  245.1 25.2 252
  246.1 19.9 199
  247.1 0.3 3
  263.0 100.0 999
  264.1 3.6 36
  265.1 0.2 2
//