MassBank Record: RP016502



 Ala-Phe; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016502
RECORD_TITLE: Ala-Phe; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 165

CH$NAME: Ala-Phe CH$NAME: (2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C12H16N2O3 CH$EXACT_MASS: 236.1161 CH$SMILES: C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O CH$IUPAC: InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1 CH$LINK: CAS 3061-90-3 CH$LINK: CHEBI 73807 CH$LINK: PUBCHEM CID:96814 CH$LINK: INCHIKEY OMNVYXHOSHNURL-WPRPVWTQSA-N CH$LINK: CHEMSPIDER 87414
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.425 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 237.1227 MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-01b9-0900000000-425387447803dea64efd PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 58.0048 112 1 83.0599 122 1 93.0698 120 1 103.0241 116 1 103.0539 746 6 107.0487 386 3 120.0807 95516 890 121.0842 7674 71 122.0851 138 1 131.0485 718 6 146.0241 108 1 146.0936 298 2 148.0742 256 2 149.0592 1776 16 150.0633 184 1 166.0853 107188 999 167.0887 10176 94 173.105 172 1 191.1169 3168 29 192.1207 452 4 237.1225 1176 10 //