ACCESSION: MSBNK-HBM4EU-HB002787
RECORD_TITLE: Nylidrin; LC-ESI-QFT; MS2; CE: CE45; R=17500; [M+H]+
DATE: 2019.09.23
AUTHORS: Kondic T, Singh R, Elapavalore A, Krier J, Mohammed Taha H, Narayanan M, Schymanski E
LICENSE: CC0
COPYRIGHT: Copyright (c) by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 standard compound
COMMENT: INTERNAL_ID 6
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(O)C1=CC=C(O)C=C1
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$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY CE45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC BEH C18 1.7 um, 2.1 x 150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 2 min, 0/100 at 15 min, 0/100 at 20 min, 90/10 at 21 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.136 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 223.0629
MS$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 2.11.3.1

PK$SPLASH: splash10-0006-9600000000-6f6c0297e287e5f09823
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0155 C4H2+ 1 50.0151 8.66
  51.023 C4H3+ 1 51.0229 2.29
  53.0391 C4H5+ 1 53.0386 10.31
  55.0181 C3H3O+ 1 55.0178 4.66
  55.0548 C4H7+ 1 55.0542 10.97
  56.0498 C3H6N+ 1 56.0495 5.17
  57.0338 C3H5O+ 1 57.0335 5.66
  63.0233 C5H3+ 1 63.0229 5.91
  65.0387 C5H5+ 1 65.0386 1.32
  75.0435 C3H7O2+ 1 75.0441 -7.29
  77.0386 C6H5+ 1 77.0386 -0.21
  79.0542 C6H7+ 1 79.0542 0.29
  81.0336 C5H5O+ 1 81.0335 1.54
  81.0698 C6H9+ 1 81.0699 -1.53
  89.0385 C7H5+ 1 89.0386 -0.56
  91.0543 C7H7+ 1 91.0542 0.58
  92.0615 C7H8+ 1 92.0621 -5.95
  94.0411 C6H6O+ 1 94.0413 -2.69
  95.0492 C6H7O+ 1 95.0491 0.72
  103.0544 C8H7+ 1 103.0542 1.42
  105.0693 C8H9+ 1 105.0699 -5.21
  107.0493 C7H7O+ 1 107.0491 1.05
  109.0652 C7H9O+ 1 109.0648 3.92
  115.0538 C9H7+ 1 115.0542 -3.89
  117.0569 C8H7N+ 1 117.0573 -3.4
  118.0409 C8H6O+ 1 118.0413 -3.16
  120.0442 C7H6NO+ 1 120.0444 -1.26
  131.0497 C9H7O+ 1 131.0491 4.03
  132.0572 C9H8O+ 1 132.057 1.7
  132.0802 C9H10N+ 1 132.0808 -4.16
  133.0649 C9H9O+ 1 133.0648 0.69
  134.0605 C8H8NO+ 1 134.06 3.33
  135.0675 C8H9NO+ 1 135.0679 -2.84
  150.0919 C9H12NO+ 1 150.0913 3.74
  224.0284 C17H4O+ 1 224.0257 12.4
  225.0242 C16H3NO+ 1 225.0209 14.51
  227.0389 C16H5NO+ 1 227.0366 10.36
  228.0221 C16H4O2+ 1 228.0206 6.86
  228.0417 C16H6NO+ 1 228.0444 -11.61
  229.0192 C15H3NO2+ 1 229.0158 14.51
  230.0013 C18N+ 1 230.0025 -5.18
  230.0211 C15H4NO2+ 1 230.0237 -10.92
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  50.0155 7774.2 1
  51.023 7083 1
  53.0391 7920.9 1
  55.0181 69711.2 14
  55.0548 6485.4 1
  56.0498 198241.5 42
  57.0338 36557 7
  63.0233 10706.6 2
  65.0387 203821.1 43
  75.0435 6169.6 1
  77.0386 11747 2
  79.0542 418342.1 88
  81.0336 4963.9 1
  81.0698 32639.6 6
  89.0385 6311.8 1
  91.0543 4701673 999
  92.0615 11339.3 2
  94.0411 17186.7 3
  95.0492 147187.3 31
  103.0544 269877.9 57
  105.0693 2316248.5 492
  107.0493 244385.1 51
  109.0652 81199.9 17
  115.0538 112953.9 24
  117.0569 21362.4 4
  118.0409 4950.7 1
  120.0442 10734.3 2
  131.0497 41320.5 8
  132.0572 9830.8 2
  132.0802 13489.8 2
  133.0649 775487.6 164
  134.0605 22248.2 4
  135.0675 173990.4 36
  150.0919 182762.1 38
  224.0284 16442.5 3
  225.0242 8652.6 1
  227.0389 7550.9 1
  228.0221 13318.3 2
  228.0417 12230.9 2
  229.0192 23278.7 4
  230.0013 4820.6 1
  230.0211 31122.8 6
//