MassBank Record: RP016503



 Ala-Phe; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP016503
RECORD_TITLE: Ala-Phe; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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$SPLASH: splash10-00di-1900000000-a596c94d63f5b55e83e1 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 74.0227 82 1 79.0536 7490 118 80.0488 214 3 91.0539 3762 59 93.0692 9642 153 95.049 774 12 97.0727 76 1 102.0463 122 1 103.0541 29800 473 104.0577 1512 24 105.0699 154 2 107.0484 2984 47 108.0521 296 4 117.057 68 1 118.0645 244 3 119.0731 120 1 120.0808 62932 999 121.0841 4030 63 122.0828 122 1 129.0688 82 1 131.0499 344 5 149.0574 82 1 166.0861 602 9 167.0923 132 2 //