ACCESSION: MSBNK-Eawag-EQ328108
RECORD_TITLE: Nordeprenyl; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00kf-9000000000-556d85e81e42319b493b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.03
  51.0229 C4H3+ 1 51.0229 -0.13
  53.0022 C3HO+ 1 53.0022 -0.02
  53.0386 C4H5+ 1 53.0386 0.25
  53.9974 C2NO+ 1 53.9974 -0.56
  62.0151 C5H2+ 1 62.0151 -0.35
  63.0229 C5H3+ 1 63.0229 -0.1
  65.0386 C5H5+ 1 65.0386 -0.41
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0464 C6H6+ 1 78.0464 -0.41
  79.0542 C6H7+ 1 79.0542 -0.84
  90.0463 C7H6+ 1 90.0464 -1.46
  91.0542 C7H7+ 1 91.0542 -0.29
  95.0491 C6H7O+ 1 95.0491 -0.01
  103.0542 C8H7+ 1 103.0542 -0.06
  105.0446 C6H5N2+ 1 105.0447 -1.66
  115.0542 C9H7+ 1 115.0542 0.12
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0151 5783561.5 10
  51.0229 7149609.5 12
  53.0022 9507631 16
  53.0386 1371340.2 2
  53.9974 2024659.8 3
  62.0151 2718059.5 4
  63.0229 27776582 49
  65.0386 488371328 866
  77.0386 3073635.8 5
  78.0464 3023384.2 5
  79.0542 1271198.8 2
  90.0463 990143.2 1
  91.0542 562936128 999
  95.0491 4346244.5 7
  103.0542 2843193 5
  105.0446 2801196 4
  115.0542 1058247.8 1
//