ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000006
RECORD_TITLE: Laudanosine; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11, modified 2012.05.21)
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$NAME: Laudanosine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
CH$FORMULA: C₂₁H₂₇NO₄
CH$EXACT_MASS: 357.19401
CH$SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
CH$LINK: PUBCHEM CID:15548
CH$LINK: INCHIKEY KGPAYJZAMGEDIQ-UHFFFAOYSA-N

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$CHROMATOGRAPHY: RETENTION_TIME 503.452 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 358.20129
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0091000000-6185920bf0c3b37b6b9a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  114.79332 1069.370728 1
  115.821976 1084.471924 1
  118.565857 1037.99707 1
  127.99028 1162.066895 1
  136.972672 1325.139771 1
  151.075409 8255.389648 9
  165.091202 6914.305176 8
  165.609482 1121.045044 1
  174.067154 1763.037109 2
  182.522339 1114.219849 1
  188.104919 1830.639038 2
  188.46402 1186.135376 1
  189.091034 25127.494141 28
  190.086731 5526.93457 6
  190.269089 1182.969238 1
  191.094009 6027.856445 7
  205.785263 4650.381348 5
  206.117538 908113.6875 999
  206.451096 3039.029785 3
  230.701889 1330.402222 1
  295.132507 6206.932617 7
  296.140839 5114.162109 6
  315.159515 4099.074707 5
  327.159149 116595.929688 128
  329.170807 1800.009888 2
  342.161285 2456.782959 3
  343.181793 1923.240967 2
  364.194763 1082.982056 1
//