MassBank Record: MT000139



 Aspartylphenylalanine; LC-ESI-IT; MS2; m/z: 281.1; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000139
RECORD_TITLE: Aspartylphenylalanine; LC-ESI-IT; MS2; m/z: 281.1; [M+H]+
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., 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$LINK: INCHIKEY YZQCXOFQZKCETR-UWVGGRQHSA-N
AC$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 //