ACCESSION: MSBNK-Eawag-EQ328107
RECORD_TITLE: Nordeprenyl; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3281

CH$NAME: Nordeprenyl
CH$NAME: Desmethylselegiline
CH$NAME: 1-phenyl-N-prop-2-ynylpropan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₅N
CH$EXACT_MASS: 173.12045
CH$SMILES: CC(Cc1ccccc1)NCC#C
CH$IUPAC: InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3
CH$LINK: CAS 18913-84-3
CH$LINK: PUBCHEM CID:200718
CH$LINK: INCHIKEY UUFAJPMQSFXDFR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 173756
CH$LINK: COMPTOX DTXSID30891483

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 174.1275
MS$FOCUSED_ION: PRECURSOR_M/Z 174.1277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0006-9000000000-93865ab005aa161b76fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.63
  51.0228 C4H3+ 1 51.0229 -3.46
  53.0022 C3HO+ 1 53.0022 -0.02
  56.0495 C3H6N+ 1 56.0495 -0.28
  63.0229 C5H3+ 1 63.0229 -0.9
  65.0385 C5H5+ 1 65.0386 -0.56
  77.0386 C6H5+ 1 77.0386 -0.35
  79.0542 C6H7+ 1 79.0542 -0.46
  91.0542 C7H7+ 1 91.0542 -0.4
  95.0492 C6H7O+ 1 95.0491 0.62
  103.0543 C8H7+ 1 103.0542 1.1
  104.0621 C8H8+ 1 104.0621 0.18
  105.0447 C6H5N2+ 1 105.0447 -0.04
  115.0542 C9H7+ 1 115.0542 -0.41
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.015 2072799.9 1
  51.0228 2026282.1 1
  53.0022 3427624 2
  56.0495 3172863.8 2
  63.0229 8345750.5 6
  65.0385 288373152 234
  77.0386 1790381.8 1
  79.0542 2107396.5 1
  91.0542 1228367616 999
  95.0492 2748726.2 2
  103.0543 2223863.5 1
  104.0621 1331620.9 1
  105.0447 1476942.6 1
  115.0542 1283861.4 1
//