ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000063
RECORD_TITLE: IAA-Val; LC-ESI-ITFT; MS2; CE 55 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 55eV
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$CHROMATOGRAPHY: RETENTION_TIME 730.04 s
AC$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$SPLASH: splash10-004i-0090000000-f978723ca0859da036d2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  84.315231 1282.697144 2
  118.086403 51268.601562 66
  118.87175 1294.187378 2
  130.065414 38119.515625 49
  131.62944 1072.779907 1
  155.044952 1122.202271 1
  155.983887 1371.930908 2
  158.061707 2699.3479 3
  161.270813 1194.620483 2
  170.73584 1182.73999 2
  189.028824 1188.824219 2
  217.065994 2185.672119 3
  220.915817 1166.633179 1
  224.981079 1304.932251 2
  227.242935 1308.123901 2
  228.480011 1517.362671 2
  229.134369 778422.25 999
  229.52565 2339.386963 3
  247.076477 18116.75 23
  252.055099 1089.207275 1
  257.129364 221711.265625 285
  259.762238 1188.515991 2
//