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MassBank Record: HB000245

Nylidrin; LC-ESI-ITFT; MS2; CE: 150%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: HB000245
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150% (nominal)
AC$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$SPLASH: splash10-0006-9200000000-58e912dcacbf6c7ff6cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -3.92
  63.0227 C5H3+ 1 63.0229 -4.26
  65.0384 C5H5+ 1 65.0386 -2.8
  77.0385 C6H5+ 1 77.0386 -0.71
  79.0542 C6H7+ 1 79.0542 -0.6
  89.0385 C7H5+ 1 89.0386 -0.69
  90.0464 C7H6+ 1 90.0464 0.49
  91.0542 C7H7+ 1 91.0542 -0.11
  94.0413 C6H6O+ 1 94.0413 -0.67
  95.0491 C6H7O+ 1 95.0491 -0.34
  103.0542 C8H7+ 1 103.0542 -0.1
  105.0447 C6H5N2+ 1 105.0447 -0.34
  105.0698 C8H9+ 1 105.0699 -0.47
  107.0491 C7H7O+ 1 107.0491 -0.22
  115.0542 C9H7+ 1 115.0542 0.13
  118.0418 C8H6O+ 1 118.0413 4
  120.0445 C7H6NO+ 1 120.0444 1.05
  131.0493 C9H7O+ 1 131.0491 0.96
  132.0573 C9H8O+ 1 132.057 2.22
  134.0598 C8H8NO+ 1 134.06 -1.55
  135.0677 C8H9NO+ 1 135.0679 -0.98
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  55.0176 36946.2 7
  63.0227 71409.3 14
  65.0384 1992108.9 399
  77.0385 589138.3 118
  79.0542 665208.9 133
  89.0385 92190.9 18
  90.0464 52514.3 10
  91.0542 4982333 999
  94.0413 175556.5 35
  95.0491 170558.6 34
  103.0542 440727.5 88
  105.0447 900409.9 180
  105.0698 230334.8 46
  107.0491 524865.8 105
  115.0542 236015 47
  118.0418 37227 7
  120.0445 93189.4 18
  131.0493 65463.6 13
  132.0573 39913.2 8
  134.0598 100322.3 20
  135.0677 33455.9 6
//

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