ACCESSION: MSBNK-Eawag-EQ328102
RECORD_TITLE: Nordeprenyl; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-00kf-9800000000-2b44c61b2d97b65b5594
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -2.48
  56.0495 C3H6N+ 1 56.0495 -0.46
  65.0385 C5H5+ 1 65.0386 -1.02
  77.0384 C6H5+ 1 77.0386 -2.42
  82.065 C5H8N+ 1 82.0651 -1.65
  89.0381 C7H5+ 1 89.0386 -4.9
  91.0542 C7H7+ 1 91.0542 -0.4
  104.0619 C8H8+ 1 104.0621 -1.46
  119.0855 C9H11+ 1 119.0855 -0.39
  174.1277 C12H16N+ 1 174.1277 -0.15
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  51.0228 1392414.9 1
  56.0495 44052184 45
  65.0385 1328579.9 1
  77.0384 1249294.8 1
  82.065 1896685.1 1
  89.0381 1909741.5 1
  91.0542 958358144 999
  104.0619 1152931.8 1
  119.0855 839468224 875
  174.1277 156810928 163
//