ACCESSION: MSBNK-HBM4EU-HB000213
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$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 6.895 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 300.1959
MS$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$SPLASH: splash10-0udl-3900000000-895c8e4ae32f6bf60a97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.97
  91.0542 C7H7+ 1 91.0542 -0.74
  105.0698 C8H9+ 1 105.0699 -0.81
  107.049 C7H7O+ 1 107.0491 -1.39
  109.0647 C7H9O+ 1 109.0648 -0.49
  132.0809 C9H10N+ 1 132.0808 0.78
  133.0647 C9H9O+ 1 133.0648 -0.67
  135.0678 C8H9NO+ 1 135.0679 -0.31
  135.0804 C9H11O+ 1 135.0804 -0.67
  148.1122 C10H14N+ 1 148.1121 0.85
  150.0912 C9H12NO+ 1 150.0913 -0.83
  151.0751 C9H11O2+ 1 151.0754 -1.4
  178.1225 C11H16NO+ 1 178.1226 -0.96
  240.1385 C16H18NO+ 1 240.1383 0.98
  282.1852 C19H24NO+ 1 282.1852 -0.18
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0492 124535.6 8
  91.0542 9841722 645
  105.0698 1216925.8 79
  107.049 180195.9 11
  109.0647 212142.6 13
  132.0809 39648.1 2
  133.0647 4000701.5 262
  135.0678 54904.2 3
  135.0804 747561.5 49
  148.1122 70331.8 4
  150.0912 15235583 999
  151.0751 600625.2 39
  178.1225 238366 15
  240.1385 99211.7 6
  282.1852 1219235.5 79
//