ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000009
RECORD_TITLE: Laudanosine; LC-ESI-ITFT; MS2; CE 70 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 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$CHROMATOGRAPHY: RETENTION_TIME 505.643 s
AC$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$SPLASH: splash10-0a4i-0091000000-8ecacc68e13e2fcba8b6
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  98.725624 1084.634277 1
  103.998093 1151.310181 1
  106.537758 1244.338135 1
  108.23613 1160.553467 1
  110.286339 1149.04248 1
  111.144402 1320.171265 1
  130.237061 1197.814697 1
  150.068024 1644.194458 2
  151.075363 10276.450195 11
  162.090851 1886.814087 2
  165.090866 7569.168457 8
  172.609467 1084.328735 1
  174.067322 3429.023438 4
  175.784531 1056.332886 1
  188.106232 1690.973999 2
  189.090912 34016.285156 37
  190.086426 6692.701172 7
  191.093704 9153.506836 10
  191.655746 1226.302612 1
  192.102859 1546.097412 2
  203.107162 1247.66626 1
  205.782608 2964.133545 3
  206.117584 920698.0625 999
  206.452789 1912.90686 2
  210.538666 1203.281738 1
  218.645981 1645.716309 2
  264.111938 2391.563965 3
  270.707031 1376.140137 1
  274.085449 1067.632568 1
  280.111145 1354.382202 1
  295.13324 5843.019531 6
  295.874573 1205.951782 1
  296.140533 6685.751465 7
  315.158417 5218.019531 6
  327.159119 124150.054688 135
  329.176788 1802.102539 2
  341.173065 1490.922241 2
//