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MassBank Record: MSBNK-BGC_Munich-RP016513

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)

ACCESSION: MSBNK-BGC_Munich-RP016513
RECORD_TITLE: Ala-Phe; LC-ESI-QTOF; MS2; CE: 40; R=; [M-H]-
DATE: 2017.11.29
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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 2.427 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 235.1095
MS$FOCUSED_ION: PRECURSOR_M/Z 235.1088
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$SPLASH: splash10-000i-9000000000-3f50df9b1236f653ab8c
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  70.0297 418 199
  72.009 142 67
  77.0392 38 18
  87.0565 2088 999
  91.0558 272 130
  103.0561 80 38
//

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