ACCESSION: MSBNK-HBM4EU-HB000248
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 145%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$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$SPLASH: splash10-0006-9200000000-02bbd03ef08e45f515c0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0228 C5H3+ 1 63.0229 -1.72
  65.0384 C5H5+ 1 65.0386 -2.56
  66.0462 C5H6+ 1 66.0464 -3
  77.0385 C6H5+ 1 77.0386 -0.86
  79.0542 C6H7+ 1 79.0542 -0.75
  89.0385 C7H5+ 1 89.0386 -0.44
  91.0542 C7H7+ 1 91.0542 -0.18
  94.0413 C6H6O+ 1 94.0413 -0.14
  95.0492 C6H7O+ 1 95.0491 0.68
  103.0542 C8H7+ 1 103.0542 0.13
  105.0447 C6H5N2+ 1 105.0447 -0.19
  105.0698 C8H9+ 1 105.0699 -0.31
  107.0491 C7H7O+ 1 107.0491 -0.14
  115.0542 C9H7+ 1 115.0542 -0.42
  118.065 C8H8N+ 1 118.0651 -0.85
  120.0443 C7H6NO+ 1 120.0444 -0.39
  131.0492 C9H7O+ 1 131.0491 0.34
  132.0573 C9H8O+ 1 132.057 2.87
  134.0601 C8H8NO+ 1 134.06 0.11
  135.0681 C8H9NO+ 1 135.0679 1.8
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.0228 83625.9 13
  65.0384 1941557.8 314
  66.0462 34036.4 5
  77.0385 652897.9 105
  79.0542 824096.8 133
  89.0385 117378.3 19
  91.0542 6166689.5 999
  94.0413 211639.2 34
  95.0492 207674.8 33
  103.0542 557351.9 90
  105.0447 1000583.5 162
  105.0698 397716.2 64
  107.0491 652188.8 105
  115.0542 293284.8 47
  118.065 27452.4 4
  120.0443 112915.7 18
  131.0492 74328.2 12
  132.0573 32636.2 5
  134.0601 135863.8 22
  135.0681 59299 9
//