ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000335
RECORD_TITLE: Tryptophan; LC-ESI-ITFT; MS2; HCD; CE 35.0 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$NAME: Tryptophan
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C11H12N2O2
CH$EXACT_MASS: 204.08988
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
CH$LINK: PUBCHEM
CID:1148
CH$LINK: INCHIKEY
QIVBCDIJIAJPQS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0021418
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic; HP-1100 HPLC, Agilent
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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 35.0eV
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 1170.15 s
MS$FOCUSED_ION: PRECURSOR_M/Z 203.08260
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0900000000-678ef44eecd71f98f4bc
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
74.025536 46469.414062 9
116.048019 32929.289062 6
116.051338 2139730.75 393
116.055504 36203.398438 7
130.06694 30681.341797 6
142.067093 831580.875 153
159.077896 24495.855469 5
159.080872 32099.326172 6
159.082397 24099.097656 4
159.084 52461.746094 10
159.085617 32598.703125 6
159.088715 79336.546875 15
159.093796 5435771.5 999
159.097214 139106.8125 26
159.10051 83526.976562 15
159.101929 41642.390625 8
159.105072 37278.753906 7
159.108185 27932.511719 5
173.049179 73619.210938 14
186.057144 424268.03125 78
203.083847 124075.007812 23
//
