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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000064

IAA-Val; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+

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

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000064
RECORD_TITLE: IAA-Val; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
AUTHORS: Ales Svatos, 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, A. Svatos, R.K. Maddula, C. Boettcher and S. Boecker. Computing fragmentation trees from tandem mass spectrometry data. Anal. Chem., 2011, 83, 1243-1251 doi:10.1021/ac101825k
COMMENT: Acquisition and generation of the data is financially supported by the Max-Planck-Society

CH$NAME: IAA-Val
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C15H18N2O3
CH$EXACT_MASS: 274.13174
CH$SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21
CH$IUPAC: InChI=1S/C15H18N2O3/c1-9(2)14(15(19)20)17-13(18)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,14,16H,7H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
CH$LINK: PUBCHEM CID:446641
CH$LINK: INCHIKEY AZEGJHGXTSUPPG-AWEZNQCLSA-N
CH$LINK: COMPTOX DTXSID70332229

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$MASS_SPECTROMETRY: ACTIVATION_PARAMETER q=0.25
AC$MASS_SPECTROMETRY: ACTIVATION_TIME 30 ms
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: COLLISION_ENERGY 70eV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION_SETTING 7500
AC$MASS_SPECTROMETRY: SPRAY_VOLTAGE 4.5 kV
AC$MASS_SPECTROMETRY: TUBE_LENS_VOLTAGE 140 V
AC$CHROMATOGRAPHY: COLUMN_NAME Symmetry C18 Column, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:5%, 24min:95%, 28min:95%, 28.1:5% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 730.782 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 275.13902
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0090000000-a85d37ccd4d0b3058776
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  80.788139 1122.977539 2
  86.405128 1331.938965 2
  102.158928 1220.891846 2
  103.424904 1105.779785 2
  109.875748 1263.329712 2
  113.947708 1086.290405 2
  118.086395 37376.035156 59
  125.553528 1197.529541 2
  130.065399 33486.757812 53
  130.685287 1118.122803 2
  136.001526 1505.555664 2
  156.195862 1083.814697 2
  158.05986 2164.455322 3
  165.542526 1120.478882 2
  173.240051 1034.670166 2
  179.748077 1130.416138 2
  191.610641 1158.719604 2
  198.442795 1264.083984 2
  200.368088 1153.572266 2
  217.06369 1556.935181 2
  228.745117 3021.076416 5
  229.134354 631830.75 999
  229.28624 2354.842041 4
  229.524338 2597.165771 4
  243.631332 1127.587891 2
  245.061142 1344.06897 2
  247.076248 19024.966797 30
  257.129303 157745.90625 249
  257.184967 1293.452026 2
//

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