ACCESSION: MSBNK-HBM4EU-HB000230
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 6.871 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$SPLASH: splash10-052f-9600000000-360396896a10edb4ca5e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.91
  56.0493 C3H6N+ 1 56.0495 -3.96
  57.0333 C3H5O+ 1 57.0335 -3.25
  65.0384 C5H5+ 1 65.0386 -2.05
  77.0385 C6H5+ 1 77.0386 -0.51
  79.0542 C6H7+ 1 79.0542 -0.73
  81.0699 C6H9+ 1 81.0699 -0.28
  91.0542 C7H7+ 1 91.0542 -0.19
  95.0491 C6H7O+ 1 95.0491 -0.68
  103.0542 C8H7+ 1 103.0542 -0.26
  105.0698 C8H9+ 1 105.0699 -0.34
  107.0491 C7H7O+ 1 107.0491 -0.59
  109.0648 C7H9O+ 1 109.0648 -0.12
  115.0542 C9H7+ 1 115.0542 -0.24
  117.0573 C8H7N+ 1 117.0573 0.02
  131.0492 C9H7O+ 1 131.0491 0.17
  132.0572 C9H8O+ 1 132.057 1.57
  133.0648 C9H9O+ 1 133.0648 -0.27
  134.0602 C8H8NO+ 1 134.06 1.25
  135.0678 C8H9NO+ 1 135.0679 -0.22
  143.0605 C9H7N2+ 1 143.0604 1.05
  150.0913 C9H12NO+ 1 150.0913 -0.52
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  55.0176 115672.5 12
  56.0493 309515.9 32
  57.0333 69080.9 7
  65.0384 100034.8 10
  77.0385 157459.7 16
  79.0542 842455.8 89
  81.0699 73691.2 7
  91.0542 9386325 999
  95.0491 111055.8 11
  103.0542 583559.2 62
  105.0698 4817829 512
  107.0491 506080.8 53
  109.0648 205664.1 21
  115.0542 350998.9 37
  117.0573 48027.2 5
  131.0492 117246.5 12
  132.0572 36698.8 3
  133.0648 1018293 108
  134.0602 39481.4 4
  135.0678 581658.3 61
  143.0605 34706.9 3
  150.0913 257041.4 27
//