ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000106
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-ITFT; MS2; CE 70 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11, modified 2012.04.16)
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$NAME: Tetrahydropapaveroline
CH$COMPOUND_CLASS: Natural Product; Isoquinoline
CH$FORMULA: C₁₆H₁₇NO₄
CH$EXACT_MASS: 287.11576
CH$SMILES: Oc(c3)c(O)cc(c3)CC(N2)c(c1)c(CC2)cc(O)c(O)1
CH$IUPAC: InChI=1S/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2
CH$LINK: PUBCHEM CID:18519
CH$LINK: INCHIKEY ABXZOXDTHTTZJW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70963850

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$CHROMATOGRAPHY: RETENTION_TIME 70.3792 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 288.12303
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03k9-0940000000-e2203c1ceb15a4ff4500
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  91.417702 1374.00415 3
  92.620056 1241.42334 3
  123.0438 15138.925781 37
  130.734207 1112.599976 3
  137.059479 7121.775879 17
  138.086761 1075.91626 3
  143.049225 4150.777344 10
  152.070084 3819.553711 9
  156.985153 1163.673218 3
  161.059616 40208.300781 97
  163.83313 2553.665771 6
  164.07019 413300.96875 999
  164.30661 1314.13916 3
  165.090836 1575.843262 4
  190.085739 3470.947754 8
  243.103394 1375.519043 3
  246.148819 1713.661133 4
  253.086578 3224.667725 8
  267.584656 1038.508057 3
  269.947754 3229.567139 8
  270.591522 1300.017944 3
  270.902283 1315.364502 3
  271.096283 212242.171875 513
  272.163666 4249.392578 10
  273.172546 4660.369141 11
//