MassBank Record: HB002729

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Nylidrin; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+

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

ACCESSION: HB002729
RECORD_TITLE: Nylidrin; ESI-QTOF; MS2; CE: 50eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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$SPLASH: splash10-052f-6900000000-4066e9443c64c9ec1ffc
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.0177 1.4 1
  51.0252 4.8 4
  55.02 9 8
  56.0515 23.1 21
  57.0355 5.7 5
  62.0169 0.7 1
  63.0244 2.3 2
  65.04 50 46
  77.0395 51.8 48
  79.055 75.8 70
  81.0705 5.3 5
  89.0387 1.5 1
  90.047 0.8 1
  91.0144 1 1
  91.0547 1087.8 999
  92.0504 0.9 1
  93.033 0.8 1
  94.0415 5 5
  95.0493 7.5 7
  102.0463 1.9 2
  103.0541 116.6 107
  104.0618 1.2 1
  105.0699 785.7 722
  106.065 2.8 3
  107.0489 95.8 88
  108.0568 3.5 3
  109.0646 27.2 25
  115.0539 56.1 52
  116.0613 1.1 1
  117.057 9.8 9
  118.0647 3.1 3
  120.0438 9.4 9
  121.0644 3.8 3
  122.0596 1.8 2
  127.0538 0.6 1
  130.0646 0.8 1
  131.0486 23.5 22
  132.0561 6.3 6
  133.0642 420.1 386
  134.0594 15.3 14
  135.0673 78.3 72
  145.0644 0.7 1
  148.0747 1 1
  149.0829 1.1 1
  150.0905 207 190
  151.0745 3.3 3
  162.0902 1.1 1
//