ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000067
RECORD_TITLE: Salsolinol; LC-ESI-ITFT; MS2; CE 45 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 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$CHROMATOGRAPHY: RETENTION_TIME 65.5802 s
AC$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$SPLASH: splash10-03di-0900000000-b95a812b67613811248b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  50.6283 1109.270996 1
  62.072136 1133.141968 1
  70.965988 1152.330566 1
  77.04953 1252.807007 1
  81.818443 1108.096436 1
  90.325768 1162.944824 1
  104.040436 1240.605835 1
  117.06945 10937.998047 10
  135.043671 1901.097778 2
  137.05928 151240.265625 141
  145.064362 140490.421875 131
  148.0466 3021.180908 3
  151.074524 3361.042969 3
  152.203903 1094.624878 1
  157.04483 1173.870239 1
  162.092468 1333.712036 1
  163.074768 1072105.25 999
  165.046997 2929.106689 3
  180.101303 37219.039062 35
  188.439484 1138.170898 1
//