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MassBank Record: HB000233

Nylidrin; LC-ESI-ITFT; MS2; CE: 110%; R=15000; [M+H]+

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

ACCESSION: HB000233
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110% (nominal)
AC$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 6.880 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$SPLASH: splash10-0006-9400000000-efce8173448d62c5eadf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0177 C3H3O+ 1 55.0178 -3.29
  56.0493 C3H6N+ 1 56.0495 -3.98
  65.0385 C5H5+ 1 65.0386 -1.9
  77.0386 C6H5+ 1 77.0386 -0.21
  79.0542 C6H7+ 1 79.0542 -0.41
  81.0697 C6H9+ 1 81.0699 -1.65
  91.0542 C7H7+ 1 91.0542 0.09
  94.0413 C6H6O+ 1 94.0413 -0.43
  95.0491 C6H7O+ 1 95.0491 -0.75
  103.0542 C8H7+ 1 103.0542 0.1
  105.0447 C6H5N2+ 1 105.0447 0.24
  105.0699 C8H9+ 1 105.0699 -0.11
  107.0491 C7H7O+ 1 107.0491 -0.07
  108.057 C7H8O+ 1 108.057 0.09
  109.0649 C7H9O+ 1 109.0648 0.6
  115.0542 C9H7+ 1 115.0542 0.15
  117.0574 C8H7N+ 1 117.0573 1.19
  118.0417 C8H6O+ 1 118.0413 3.44
  120.0443 C7H6NO+ 1 120.0444 -1.08
  131.0492 C9H7O+ 1 131.0491 0.72
  132.0567 C9H8O+ 1 132.057 -2.07
  133.0648 C9H9O+ 1 133.0648 0.23
  134.0601 C8H8NO+ 1 134.06 0.58
  135.0679 C8H9NO+ 1 135.0679 -0.1
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  55.0177 127050.2 10
  56.0493 239390.5 19
  65.0385 396066.3 31
  77.0386 498285.3 40
  79.0542 1568316 126
  81.0697 59065.8 4
  91.0542 12411931 999
  94.0413 165024.2 13
  95.0491 152933.3 12
  103.0542 1015626.6 81
  105.0447 543853.1 43
  105.0699 3968494 319
  107.0491 891714.9 71
  108.057 46917.2 3
  109.0649 134628.2 10
  115.0542 470338.2 37
  117.0574 37543.1 3
  118.0417 35511.9 2
  120.0443 90354.9 7
  131.0492 177471.5 14
  132.0567 58099.1 4
  133.0648 370837.6 29
  134.0601 160517.2 12
  135.0679 571653 46
//

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