ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000053
RECORD_TITLE: Sinapine; LC-ESI-ITFT; MS2; CE 55 eV; [M]+
DATE: 2016.01.19 (Created 2012.04.11, modified 2013.06.04)
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$NAME: Sinapine
CH$COMPOUND_CLASS: Natural Product; Ethanolamine
CH$FORMULA: C₁₆H₂₄NO₅⁺
CH$EXACT_MASS: 310.16545
CH$SMILES: C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC
CH$IUPAC: InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
CH$LINK: PUBCHEM CID:5280385
CH$LINK: INCHIKEY HUJXHFRXWWGYQH-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID10171957

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$CHROMATOGRAPHY: RETENTION_TIME 389.092 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 310.16545
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0udi-0090000000-c17f367eb5b6d7c37692
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  99.668678 1234.537964 1
  135.521667 1274.126587 1
  145.250717 1159.795776 1
  154.21492 3193.123047 2
  155.559616 1150.093384 1
  155.850876 1315.546753 1
  174.762253 1165.43689 1
  198.862198 1449.971924 1
  205.717209 1111.681152 1
  241.605606 1131.269409 1
  250.035217 1229.81604 1
  251.091553 2008291.5 999
  251.548508 6873.175781 3
  252.094025 5049.947754 3
  253.375946 1374.048462 1
  255.780121 1188.164551 1
  262.734436 1324.026733 1
  295.74231 1201.441895 1
  325.810852 1522.416382 1
//