ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000105
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-ITFT; MS2; CE 55 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 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$CHROMATOGRAPHY: RETENTION_TIME 69.6423 s
AC$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$SPLASH: splash10-03k9-0940000000-0d5683453b5fd9dfcc67
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  79.992775 1131.772217 3
  81.456436 1647.616577 4
  95.20787 1196.343994 3
  123.043671 16702.25 37
  137.059341 5730.031738 13
  143.048553 4982.502441 11
  152.070236 2620.847412 6
  161.059509 40335.0625 89
  163.830902 1709.106445 4
  164.07016 451568.46875 999
  164.30629 1398.549194 3
  165.090881 3412.261719 8
  190.085663 4433.583008 10
  191.565979 1248.821411 3
  192.102585 3375.358887 7
  220.51123 1453.325317 3
  235.073761 2861.904297 6
  243.098602 1915.244385 4
  246.147781 2088.094482 5
  253.085968 3132.908203 7
  256.170654 1300.004761 3
  269.946808 2485.821045 5
  270.590912 1348.84375 3
  270.904724 1413.970825 3
  271.096161 234395.9375 519
  272.164276 5116.007324 11
  273.172699 4604.471191 10
//