ACCESSION: MSBNK-HBM4EU-HB000223
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 6.879 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$SPLASH: splash10-052f-7900000000-612e33e05444f6959d29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0385 C6H5+ 1 77.0386 -0.6
  79.0542 C6H7+ 1 79.0542 -0.91
  81.0698 C6H9+ 1 81.0699 -0.37
  91.0542 C7H7+ 1 91.0542 -0.18
  95.0491 C6H7O+ 1 95.0491 -0.88
  103.0543 C8H7+ 1 103.0542 0.28
  105.0699 C8H9+ 1 105.0699 -0.13
  107.0491 C7H7O+ 1 107.0491 -0.3
  109.0648 C7H9O+ 1 109.0648 -0.18
  115.0543 C9H7+ 1 115.0542 0.25
  131.0491 C9H7O+ 1 131.0491 0.05
  132.0803 C9H10N+ 1 132.0808 -3.69
  133.0648 C9H9O+ 1 133.0648 0.04
  135.0678 C8H9NO+ 1 135.0679 -0.17
  135.0801 C9H11O+ 1 135.0804 -2.45
  143.06 C9H7N2+ 1 143.0604 -2.39
  150.0913 C9H12NO+ 1 150.0913 -0.15
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  77.0385 71904.8 5
  79.0542 377566 29
  81.0698 65144 5
  91.0542 12754473 999
  95.0491 111406.4 8
  103.0543 298946.9 23
  105.0699 7239386.5 567
  107.0491 485293.4 38
  109.0648 407659.4 31
  115.0543 305323 23
  131.0491 109639.2 8
  132.0803 62500.5 4
  133.0648 3910431.5 306
  135.0678 642621.1 50
  135.0801 38596.2 3
  143.06 40139.7 3
  150.0913 1785127 139
//