ACCESSION: MSBNK-HBM4EU-HB000250
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 155%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 155% (nominal)
AC$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 6.878 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$SPLASH: splash10-0006-9200000000-3305fc19928b8b6c2f27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.05
  65.0384 C5H5+ 1 65.0386 -2.68
  66.0461 C5H6+ 1 66.0464 -4.15
  77.0385 C6H5+ 1 77.0386 -0.86
  79.0542 C6H7+ 1 79.0542 -0.75
  89.0386 C7H5+ 1 89.0386 0.5
  91.0542 C7H7+ 1 91.0542 -0.44
  94.0413 C6H6O+ 1 94.0413 0.1
  95.049 C6H7O+ 1 95.0491 -1.01
  103.0542 C8H7+ 1 103.0542 -0.24
  105.0447 C6H5N2+ 1 105.0447 -0.26
  105.0698 C8H9+ 1 105.0699 -0.68
  107.0491 C7H7O+ 1 107.0491 -0.07
  115.0542 C9H7+ 1 115.0542 -0.29
  118.0418 C8H6O+ 1 118.0413 3.78
  120.0444 C7H6NO+ 1 120.0444 -0.33
  131.049 C9H7O+ 1 131.0491 -0.94
  134.06 C8H8NO+ 1 134.06 -0.46
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0227 69123.2 18
  65.0384 1803987.6 475
  66.0461 34634.2 9
  77.0385 566955 149
  79.0542 500208.6 131
  89.0386 109953.3 28
  91.0542 3792173.8 999
  94.0413 142558.4 37
  95.049 173064.1 45
  103.0542 342281.2 90
  105.0447 747775.8 196
  105.0698 129752.7 34
  107.0491 477905.8 125
  115.0542 169405.2 44
  118.0418 38303.3 10
  120.0444 48526.2 12
  131.049 45252.9 11
  134.06 83078.4 21
//