ACCESSION: MSBNK-HBM4EU-HB002726
RECORD_TITLE: Nylidrin; ESI-QTOF; MS2; CE: 40eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin E L, Schulze T, Krauss M, Covaci A, Caballero-Casero N, Rosseau K, Damont A, Fenaille F, Lamoree M, Schymanski E, A European proposal for quality control and quality assurance of tandem mass spectral libraries, Environmental Sciences Europe, https://doi.org/10.1186/s12302-020-00314-9
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)

CH$NAME: Nylidrin
CH$NAME: 4-{1-Hydroxy-2-[(4-phenylbutan-2-yl)amino]propyl}phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₅NO₂
CH$EXACT_MASS: 299.1885
CH$SMILES: CC(CCC1=CC=CC=C1)NC(C)C(O)C1=CC=C(O)C=C1
CH$IUPAC: InChI=1S/C19H25NO2/c1-14(8-9-16-6-4-3-5-7-16)20-15(2)19(22)17-10-12-18(21)13-11-17/h3-7,10-15,19-22H,8-9H2,1-2H3
CH$LINK: CAS 447-41-6
CH$LINK: COMPTOX DTXSID4023387
CH$LINK: INCHIKEY PTGXAUBQBSGPKF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4567

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 300.1959
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0zgl-3900000000-38607aaf6834d16e08be
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.0176 0.8 1
  51.0254 2.1 2
  55.02 6.3 5
  56.0515 24.8 20
  57.0354 9.3 7
  63.0244 1.3 1
  65.04 28.6 23
  77.0394 23.4 19
  79.055 37.3 30
  81.0705 4 3
  89.0387 0.8 1
  91.0085 1 1
  91.0547 1243.8 990
  92.0492 0.8 1
  94.0412 2.9 2
  95.0494 8.3 7
  102.0461 1 1
  103.0541 74.4 59
  104.0617 0.7 1
  105.0698 822.4 655
  106.0649 1.6 1
  107.0489 92.4 74
  108.0807 4.4 4
  109.0647 35.6 28
  115.0539 42.4 34
  116.0614 0.7 1
  117.0568 7.9 6
  118.0647 1.6 1
  120.044 5 4
  121.0642 3.3 3
  122.0595 2.2 2
  131.0485 15.3 12
  132.0801 10.9 9
  133.0084 1.1 1
  133.0642 993.9 791
  134.0593 10 8
  135.0673 68.2 54
  145.0642 0.7 1
  148.1112 4.2 3
  149.0828 2.5 2
  150.0906 1254.8 999
  151.0744 20.9 17
  162.0905 2.3 2
  178.1218 10 8
  282.1842 42.9 34
  300.1959 0.4 0
//