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MassBank Record: MSBNK-HBM4EU-HB002720

Nylidrin; ESI-QTOF; MS2; CE: 10eV; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB002720
RECORD_TITLE: Nylidrin; ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$SPLASH: splash10-0udi-0009000000-b6d46e39b12dd5dbc6d8
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  91.0546 17.3 1
  105.0699 12.9 1
  133.0642 25.3 1
  150.0907 141 7
  178.122 20.6 1
  282.1846 1148.5 56
  300.1959 20553.5 999
//

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