ACCESSION: MSBNK-HBM4EU-HB002184
RECORD_TITLE: Nylidrin; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2020.02.20
AUTHORS: Jean-Philippe Antignac, Yann Guitoon, LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin EL, 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$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD 1.9 um 2.1 x 100 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 2.4 min, 75/25 at 4.5 min, 30/70 at 11 min, 0/100 at 14 min, 0/100 at 16.5 min, 95/5 at 19 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% acetic acid

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

PK$SPLASH: splash10-0006-9600000000-4c3d3bd05cb431a41ce9
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0188 2610982.5 5
  56.0504 8948242.9 18
  65.0395 19354573.4 40
  77.0393 2763822.9 6
  79.055 43390066.6 89
  81.0707 3118822.8 6
  91.0548 488307936 999
  95.0497 14674141.8 30
  103.0548 29306777.4 60
  105.0704 241206541.3 493
  107.0496 25128326.4 51
  109.0652 8063917.3 16
  115.0546 12311708 25
  117.0577 2347296.2 5
  131.0494 4501710.9 9
  133.0649 65773125.7 135
  135.0681 16956004.8 35
  150.0915 15830455 32
//