ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000068
RECORD_TITLE: Salsolinol; LC-ESI-ITFT; MS2; CE 55 eV; [M+H]+
DATE: 2016.01.19 (Created 2012.04.11)
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$NAME: Salsolinol
CH$COMPOUND_CLASS: Natural Product; Isoquinoline
CH$FORMULA: C₁₀H₁₃NO₂
CH$EXACT_MASS: 179.09463
CH$SMILES: CC1C2=CC(=C(C=C2CCN1)O)O
CH$IUPAC: InChI=1S/C10H13NO2/c1-6-8-5-10(13)9(12)4-7(8)2-3-11-6/h4-6,11-13H,2-3H2,1H3
CH$LINK: PUBCHEM CID:54456
CH$LINK: INCHIKEY IBRKLUSXDYATLG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70862117

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$CHROMATOGRAPHY: RETENTION_TIME 66.3145 s
AC$CHROMATOGRAPHY: SOLVENT A H2O(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B CH3CN(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 180.10191
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0900000000-e65251ff89ea89a15814
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  52.975281 1319.034302 1
  55.863724 1185.19397 1
  56.854706 1227.031006 1
  65.897186 1048.573242 1
  67.14109 1322.393921 1
  70.059509 1297.971069 1
  73.44529 1370.893677 1
  79.597443 1221.06604 1
  83.713943 1159.146729 1
  94.35405 1318.206421 1
  95.49144 1310.775513 1
  111.856636 1129.306152 1
  115.279251 1374.798706 1
  116.160751 1177.979126 1
  117.069405 8556.453125 9
  120.079849 1776.091797 2
  121.563492 1165.194336 1
  137.059296 136805.40625 137
  142.749664 1409.609253 1
  145.064362 127548.648438 128
  148.047592 2675.937012 3
  151.074066 2089.643799 2
  163.074768 995448.1875 999
  163.310074 2938.255615 3
  164.111557 1293.534058 1
  165.04718 2399.477539 2
  167.212845 1123.971313 1
  168.830963 969.827881 1
  174.845322 1224.526001 1
//