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MassBank Record: MSBNK-MPI_for_Chemical_Ecology-CE000066

Salsolinol; LC-ESI-ITFT; MS2; CE 35 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-MPI_for_Chemical_Ecology-CE000066
RECORD_TITLE: Salsolinol; LC-ESI-ITFT; MS2; CE 35 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 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$CHROMATOGRAPHY: RETENTION_TIME 64.8459 s
AC$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$SPLASH: splash10-03di-0900000000-2894c6730bbdd8586e0d
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  50.033501 1222.793823 1
  62.694969 994.991882 1
  66.957497 1153.591797 1
  68.770065 981.801392 1
  69.360519 1171.35791 1
  75.622665 1030.869263 1
  83.152832 1165.95813 1
  84.107384 1077.134155 1
  90.436058 1213.233398 1
  91.054573 1283.636597 1
  103.475922 1341.345215 1
  107.935562 1033.433105 1
  115.230736 1193.227295 1
  117.069397 10432.249023 11
  117.384506 1328.327881 1
  123.32814 1092.681763 1
  125.173111 1270.062622 1
  135.043533 1467.877808 1
  137.059372 143237.265625 145
  141.948715 1042.072388 1
  143.398544 1222.69519 1
  143.801926 1312.749878 1
  145.064438 133556.875 135
  146.175705 1176.476318 1
  148.047379 1822.381714 2
  151.075043 2834.745117 3
  153.962616 1159.185181 1
  163.07486 985991.625 999
  165.07341 2030.690552 2
  178.898575 1334.234375 1
  179.829437 1538.371216 2
  180.101364 268128.875 272
  180.373825 1371.128418 1
//

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