MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000062
ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000062
RECORD_TITLE: IAA-Val; LC-ESI-ITFT; MS2; CE 45 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45eV
AC$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 729.306 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$SPLASH: splash10-004i-0090000000-4cae8a7b33ee6b12a9f1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
76.725883 1263.77417 1
77.593704 1208.727661 1
86.748314 1084.775391 1
89.446472 1091.2323 1
89.802605 1028.178345 1
94.147614 1181.742188 1
101.956619 1329.959839 1
107.601151 1254.268799 1
109.814529 1439.504272 1
109.935776 1045.890259 1
118.08638 70826.914062 68
121.531143 1222.128296 1
129.238892 1157.490356 1
130.06543 53336.324219 51
138.199158 1366.058716 1
153.016617 1286.008789 1
154.809235 996.674683 1
158.060242 4002.329346 4
165.172653 1228.762207 1
166.336548 1144.509521 1
217.067108 2464.976074 2
222.683548 1361.661133 1
229.134308 1043401.0625 999
229.527161 2920.754395 3
234.123245 1050.820068 1
247.076065 18701.396484 18
256.949615 2001.617676 2
257.129303 293395.59375 281
257.306641 1343.310669 1
280.02887 1375.557739 1
//