ACCESSION: MSBNK-HBM4EU-HB000241
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 130%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130% (nominal)
AC$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 6.876 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$SPLASH: splash10-0006-9300000000-ca2736dd086035b040b3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -3.03
  77.0385 C6H5+ 1 77.0386 -0.51
  79.0542 C6H7+ 1 79.0542 -0.6
  89.0387 C7H5+ 1 89.0386 1.71
  90.0464 C7H6+ 1 90.0464 -0.53
  91.0542 C7H7+ 1 91.0542 -0.2
  94.0413 C6H6O+ 1 94.0413 -0.35
  95.0492 C6H7O+ 1 95.0491 0.7
  103.0542 C8H7+ 1 103.0542 -0.18
  105.0447 C6H5N2+ 1 105.0447 -0.42
  105.0699 C8H9+ 1 105.0699 -0.25
  106.065 C7H8N+ 1 106.0651 -0.79
  107.0491 C7H7O+ 1 107.0491 -0.22
  115.0542 C9H7+ 1 115.0542 0.13
  118.0414 C8H6O+ 1 118.0413 0.64
  120.0444 C7H6NO+ 1 120.0444 -0.03
  131.0491 C9H7O+ 1 131.0491 0.03
  132.0569 C9H8O+ 1 132.057 -0.2
  133.0648 C9H9O+ 1 133.0648 0.14
  134.0601 C8H8NO+ 1 134.06 0.61
  135.0678 C8H9NO+ 1 135.0679 -0.53
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0384 1120541.1 133
  77.0385 550213.2 65
  79.0542 1116184.6 133
  89.0387 44085.3 5
  90.0464 51682.2 6
  91.0542 8357319 999
  94.0413 185672.2 22
  95.0492 168473 20
  103.0542 774585.2 92
  105.0447 774349.2 92
  105.0699 993274.8 118
  106.065 38599.2 4
  107.0491 743160.4 88
  115.0542 344447 41
  118.0414 49044.5 5
  120.0444 149998 17
  131.0491 133121.2 15
  132.0569 37805 4
  133.0648 39325 4
  134.0601 156072.6 18
  135.0678 161748.7 19
//