ACCESSION: MSBNK-HBM4EU-HB002727
RECORD_TITLE: Nylidrin; ESI-QTOF; MS2; CE: 45eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 eV
AC$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$SPLASH: splash10-0536-4900000000-d6f68d2ec1b39d8cad4d
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  50.0177 1 1
  51.0254 2.9 2
  55.0201 8.4 7
  56.0514 26.4 21
  57.0354 7.3 6
  63.0245 1.6 1
  65.04 39.5 32
  77.0394 39.7 32
  79.055 59.5 48
  81.0704 4.9 4
  89.0392 1.2 1
  91.0547 1231.8 999
  92.0496 0.8 1
  94.0415 3.9 3
  95.0493 8.6 7
  102.0462 1.5 1
  103.0541 102.3 83
  104.0618 1 1
  105.0699 895.8 726
  106.0649 2.4 2
  107.0489 98.3 80
  108.0806 4 3
  109.0646 34.6 28
  115.0539 52 42
  116.061 1.1 1
  117.0568 9.8 8
  118.0647 2.5 2
  120.0438 7.5 6
  121.0645 4 3
  122.0596 1.8 1
  123.0801 0.7 1
  131.0486 22.4 18
  132.0801 8.9 7
  133.0642 715.2 580
  134.0593 12.5 10
  135.0672 81.1 66
  145.0638 0.9 1
  148.1113 1.8 1
  149.0829 1.8 1
  150.0905 526.9 427
  151.0743 8.4 7
  162.0902 1.9 2
  178.1217 1.5 1
//