ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000103
RECORD_TITLE: Tetrahydropapaveroline; LC-ESI-ITFT; MS2; CE 35 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 35eV
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$CHROMATOGRAPHY: RETENTION_TIME 68.1936 s
AC$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$SPLASH: splash10-03k9-0940000000-e50e320f378c9740d3f8
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  83.487206 1011.594604 2
  84.751984 1272.936646 2
  91.320641 1645.050171 3
  96.332932 1050.720093 2
  120.110329 1295.246582 2
  123.043739 19432.363281 36
  123.378693 1200.948853 2
  130.142654 1034.186401 2
  130.398163 1356.804321 3
  131.240677 1283.427124 2
  132.452393 1110.699097 2
  137.059357 8758.010742 16
  137.949112 1187.493164 2
  143.048721 5247.01123 10
  146.245728 1191.380615 2
  152.070557 4177.519531 8
  161.059616 47103.871094 87
  163.830139 2630.181152 5
  164.07019 538411.5625 999
  165.090515 4508.77832 8
  169.156036 1241.421265 2
  172.097351 1212.628052 2
  188.452423 1351.22876 3
  190.086197 7767.427734 14
  190.549515 1414.733276 3
  192.101776 4243.366211 8
  192.984482 1451.348633 3
  212.300064 1217.903442 2
  217.122955 1447.927002 3
  218.117813 2264.205322 4
  220.511642 1204.910156 2
  243.100708 1838.253906 3
  244.168381 2418.256104 4
  246.150375 4332.120117 8
  253.085098 3846.633789 7
  270.152588 1361.774048 3
  270.8974 1622.32605 3
  271.096283 278606.25 517
  272.164246 12620.291016 23
  273.172699 8549.929688 16
  286.18103 1627.22522 3
  286.931122 1315.751465 2
//