MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000639
ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000639
RECORD_TITLE: Proline; LC-ESI-ITFT; MS2; CE 10.0 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$NAME: Proline
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C5H9NO2
CH$EXACT_MASS: 115.06333
CH$SMILES: C1CC(NC1)C(=O)O
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
CH$LINK: PUBCHEM
CID:614
CH$LINK: INCHIKEY
ONIBWKKTOPOVIA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9041104
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
AC$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10.0eV
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 60.7577 s
MS$FOCUSED_ION: PRECURSOR_M/Z 116.07061
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0900000000-97356496f0be156127c4
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
70.065201 38011.414062 22
116.062256 7772.751465 4
116.064079 8432.53418 5
116.065048 11195.196289 6
116.065971 10828.701172 6
116.06675 8623.928711 5
116.070351 1727479.75 999
116.073654 9069.374023 5
116.074303 8795.62207 5
116.075363 9433.827148 5
116.076378 10333.932617 6
116.077263 9009.90625 5
116.079224 7371.083984 4
//