ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000490
RECORD_TITLE: Serine; LC-ESI-ITFT; MS2; HCD; CE 15.0 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.12)
AUTHORS: Ales Svatos, Marco Kai, Ravi Kumar Maddula, MPI for Chemical Ecology, Jena, Germany
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright(C) 2011 MPI for Chemical Ecology, Jena, Germany
PUBLICATION: F. Rasche, K. Scheubert, F. Hufsky, T. Zichner, M. Kai, A. Svatos and S. Boecker. Identifying the unknowns by aligning fragmentation trees. Anal. Chem., 2012, 84, 3417-3426 doi:10.1021/ac300304u
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: Serine
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C₃H₇NO₃
CH$EXACT_MASS: 105.04259
CH$SMILES: C(C(C(=O)O)N)O
CH$IUPAC: InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
CH$LINK: PUBCHEM CID:617
CH$LINK: INCHIKEY MTCFGRXMJLQNBG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70859325

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$MASS_SPECTROMETRY: AUTOMATIC_GAIN_CONTROL 3.0E5
AC$MASS_SPECTROMETRY: CAPILLARY_TEMPERATURE 275 C
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 39 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15.0eV
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 46.9656 s

MS$FOCUSED_ION: PRECURSOR_M/Z 106.04987
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-20e689eb5cc63e11bd01
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  60.044643 28888.609375 37
  88.039398 25400.064453 33
  106.043022 3910.516113 5
  106.043861 4113.600586 5
  106.046265 7464.108887 10
  106.047165 5173.732422 7
  106.049957 778013.125 999
  106.052902 5721.16748 7
  106.053925 3625.871094 5
  106.054543 5295.252441 7
  106.055428 4454.811035 6
  106.056183 4467.908691 6
  106.057816 3750.299072 5
  299.187469 3113.272705 4
  299.20993 4350.211914 6
//