ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000061
RECORD_TITLE: IAA-Val; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 728.594 s
AC$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$SPLASH: splash10-004i-0090000000-041b1420b8fd2cbb0682
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  75.291275 1220.926758 1
  79.15773 1117.677856 1
  79.724922 1042.192871 1
  86.006294 1392.291992 1
  97.56205 1001.742432 1
  99.479889 1166.004028 1
  118.086494 71392.242188 65
  130.065506 56811.304688 52
  131.274826 1393.766479 1
  145.256042 1162.654053 1
  152.467102 1058.320679 1
  158.060211 3691.184082 3
  163.417389 1084.485718 1
  188.443695 1253.847168 1
  189.310669 1129.578003 1
  202.412201 1293.15271 1
  217.065735 3366.818848 3
  220.540649 1653.670898 2
  229.134521 1098624.75 999
  229.528458 3887.981934 4
  237.514236 1246.463989 1
  247.076279 21265.484375 19
  256.666229 1589.439819 1
  257.129486 315636.0 287
  265.3237 1001.363892 1
  297.376526 1315.684448 1
//