ACCESSION: MSBNK-BGC_Munich-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
//