ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000104
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-ITFT; MS2; CE 45 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 45eV
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$CHROMATOGRAPHY: RETENTION_TIME 68.9078 s
AC$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$SPLASH: splash10-03k9-0940000000-6d5f7447c6ff2d55f82e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  75.315567 1233.084229 2
  75.913406 1251.908325 2
  76.649178 1310.493042 3
  78.893364 1164.83374 2
  85.794884 1315.37207 3
  94.178711 1231.833984 2
  94.703331 1460.734131 3
  100.903687 1371.585327 3
  106.167229 1169.487549 2
  123.04364 16836.816406 33
  123.932335 1025.556641 2
  133.986603 1114.301514 2
  137.05954 8398.298828 16
  143.04866 4415.106445 9
  152.070679 3730.919922 7
  161.059586 47148.890625 91
  163.831818 1481.058472 3
  164.07016 517100.3125 999
  164.294708 1896.118652 4
  165.089523 3811.108398 7
  190.086014 5214.086426 10
  192.100616 3649.803711 7
  195.213043 1252.202026 2
  203.556381 1076.313354 2
  243.101105 2281.287842 4
  244.177383 1322.948975 3
  246.147385 2001.053223 4
  253.085419 3751.543457 7
  256.166138 1607.549194 3
  269.94635 3119.051758 6
  270.903412 1646.941406 3
  271.096191 266058.96875 514
  272.164703 7804.157715 15
  273.173004 7606.527344 15
//