ACCESSION: MSBNK-LCSB-LU094801
RECORD_TITLE: Selegiline; LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 948
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5953
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5952
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Selegiline
CH$NAME: (2R)-N-methyl-1-phenyl-N-prop-2-ynylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇N
CH$EXACT_MASS: 187.1361
CH$SMILES: C#CCN(C)[C@H](C)Cc1ccccc1
CH$IUPAC: InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1
CH$LINK: CAS 14611-51-9
CH$LINK: CHEBI 9086
CH$LINK: KEGG C07245
CH$LINK: PUBCHEM CID:26757
CH$LINK: INCHIKEY MEZLKOACVSPNER-GFCCVEGCSA-N
CH$LINK: CHEMSPIDER 24930

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.309 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 188.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 16996328.6875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-014u-5900000000-26c6022a8f3cce20bfdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.2
  65.0386 C5H5+ 1 65.0386 -0.33
  70.0651 C4H8N+ 1 70.0651 -0.54
  82.0652 C5H8N+ 1 82.0651 0.87
  91.0542 C7H7+ 1 91.0542 0.14
  96.0807 C6H10N+ 1 96.0808 -0.36
  97.0886 C6H11N+ 1 97.0886 -0.01
  119.0856 C9H11+ 1 119.0855 0.27
  129.0698 C10H9+ 1 129.0699 -0.82
  148.112 C10H14N+ 1 148.1121 -0.18
  188.1434 C13H18N+ 1 188.1434 0.01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  58.0651 3953.6 1
  65.0386 4156.2 1
  70.0651 874904.7 223
  82.0652 5759.8 1
  91.0542 3259336.8 832
  96.0807 19647.7 5
  97.0886 13348.3 3
  119.0856 3911806 999
  129.0698 4902.4 1
  148.112 19317.4 4
  188.1434 2662027.5 679
//