ACCESSION: MSBNK-BGC_Munich-RP000403
RECORD_TITLE: L-Phenylalanine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4

CH$NAME: L-Phenylalanine
CH$NAME: (2S)-2-azaniumyl-3-phenylpropanoate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₁₁NO₂
CH$EXACT_MASS: 165.07898
CH$SMILES: c1ccc(cc1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
CH$LINK: CAS 63-91-2
CH$LINK: CHEBI 17295
CH$LINK: KEGG C00079
CH$LINK: PUBCHEM CID:6140
CH$LINK: INCHIKEY COLNVLDHVKWLRT-QMMMGPOBSA-N
CH$LINK: CHEMSPIDER 5910
CH$LINK: COMPTOX DTXSID4040763

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$CHROMATOGRAPHY: RETENTION_TIME 1.410 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 166.0857
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863
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$SPLASH: splash10-0fb9-9400000000-3a8b01e13c9856511685
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  51.0224 1708 11
  53.0381 4352 30
  63.0224 164 1
  65.0382 5624 39
  67.0537 342 2
  74.0234 244 1
  75.0234 228 1
  77.0381 142592 999
  78.0417 7674 53
  79.0538 40838 286
  80.0493 2046 14
  80.0573 2150 15
  81.0332 1000 7
  81.0533 206 1
  91.0539 48500 339
  92.0492 544 3
  92.0573 3104 21
  93.0572 954 6
  93.0697 13352 93
  94.0645 838 5
  94.0733 1054 7
  95.0488 39260 275
  96.0523 1980 13
  102.0461 4204 29
  103.054 123888 867
  104.0572 9096 63
  105.0445 14386 100
  107.0484 496 3
  117.0581 178 1
  118.065 820 5
  119.0734 948 6
  120.0806 11736 82
  121.0842 1302 9
//