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MassBank Record: PR311156

Phenylalanine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR311156
RECORD_TITLE: Phenylalanine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-2

CH$NAME: Phenylalanine
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C9H11NO2
CH$EXACT_MASS: 165.192
CH$SMILES: O=C(O)C(N)CC1=CC=CC=C1
CH$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)
CH$LINK: INCHIKEY COLNVLDHVKWLRT-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.3
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 166.0862

PK$SPLASH: splash10-00di-0900000000-bf464ad7c43b56f9caa3
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  77.0324 28.0 4
  91.05425 21.0 3
  93.06313 17.0 2
  93.06971 43.0 6
  94.07509 18.0 3
  103.0424 22.0 3
  103.05489 318.0 45
  104.05526 23.0 3
  107.0489 38.0 5
  114.19124 17.0 2
  120.05695 19.0 3
  120.08037 7085.0 999
  120.11021 18.0 3
  120.11984 17.0 2
  120.14455 21.0 3
  121.08096 324.0 46
  121.08707 374.0 53
  122.08569 23.0 3
  122.09104 29.0 4
  123.06268 18.0 3
  124.94979 29.0 4
  131.04707 100.0 14
  131.05473 124.0 17
  132.05769 39.0 5
  149.05469 91.0 13
  149.06601 27.0 4
  150.05525 20.0 3
  166.05672 22.0 3
  166.06531 45.0 6
  166.08784 1247.0 176
//

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