ACCESSION: MSBNK-HBM4EU-HB000251
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 160%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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-ylamino)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(C2=CC=C(C=C2)O)O
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$LINK: CHEBI 91656
CH$LINK: KEGG D07551
CH$LINK: PUBCHEM CID:4567
CH$LINK: INCHIKEY PTGXAUBQBSGPKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4407

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 160% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.854 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1958
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1958
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-00kf-9200000000-ac2a7371a398b839f9c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -2.99
  65.0384 C5H5+ 1 65.0386 -2.9
  77.0385 C6H5+ 1 77.0386 -0.86
  79.0542 C6H7+ 1 79.0542 -0.56
  89.0386 C7H5+ 1 89.0386 -0.1
  91.0542 C7H7+ 1 91.0542 -0.25
  94.0413 C6H6O+ 1 94.0413 -0.57
  95.0491 C6H7O+ 1 95.0491 -0.16
  103.0542 C8H7+ 1 103.0542 -0.37
  105.0447 C6H5N2+ 1 105.0447 -0.22
  107.0491 C7H7O+ 1 107.0491 -0.5
  115.0542 C9H7+ 1 115.0542 -0.07
  120.0443 C7H6NO+ 1 120.0444 -0.96
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  63.0227 51309.3 32
  65.0384 908952.2 571
  77.0385 291209.8 182
  79.0542 224802.5 141
  89.0386 57966.1 36
  91.0542 1590161.1 999
  94.0413 73978.4 46
  95.0491 84491.9 53
  103.0542 132240.7 83
  105.0447 383445.3 240
  107.0491 217048.1 136
  115.0542 68181.4 42
  120.0443 30147.6 18
//