ACCESSION: MSBNK-HBM4EU-HB002788
RECORD_TITLE: Nylidrin; LC-ESI-QFT; MS2; CE: CE60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE60
AC$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$SPLASH: splash10-0006-9300000000-8036f3e662747c98af84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.06
  51.0234 C4H3+ 1 51.0229 9.47
  53.0025 C3HO+ 1 53.0022 6.22
  53.0389 C4H5+ 1 53.0386 5.69
  55.0181 C3H3O+ 1 55.0178 5.54
  55.0549 C4H7+ 1 55.0542 11.38
  56.0498 C3H6N+ 1 56.0495 6.31
  57.0338 C3H5O+ 1 57.0335 4.55
  63.0228 C5H3+ 1 63.0229 -1.22
  65.0387 C5H5+ 1 65.0386 2.13
  66.0468 C5H6+ 1 66.0464 6.69
  75.0442 C3H7O2+ 1 75.0441 1.33
  77.0387 C6H5+ 1 77.0386 1.48
  79.0543 C6H7+ 1 79.0542 0.85
  81.0336 C5H5O+ 1 81.0335 1.95
  81.0696 C6H9+ 1 81.0699 -2.87
  89.0386 C7H5+ 1 89.0386 -0.15
  91.0543 C7H7+ 1 91.0542 0.97
  92.0615 C7H8+ 1 92.0621 -5.55
  94.0412 C6H6O+ 1 94.0413 -1.65
  95.0492 C6H7O+ 1 95.0491 0.89
  103.0544 C8H7+ 1 103.0542 1.77
  105.0693 C8H9+ 1 105.0699 -5.13
  107.0493 C7H7O+ 1 107.0491 1.31
  108.0566 C7H8O+ 1 108.057 -3.37
  108.08 C7H10N+ 1 108.0808 -6.73
  109.0652 C7H9O+ 1 109.0648 4.04
  115.0538 C9H7+ 1 115.0542 -3.49
  117.0569 C8H7N+ 1 117.0573 -3.61
  118.041 C8H6O+ 1 118.0413 -2.76
  118.0653 C8H8N+ 1 118.0651 1.7
  120.0441 C7H6NO+ 1 120.0444 -2.38
  131.0496 C9H7O+ 1 131.0491 3.42
  132.0572 C9H8O+ 1 132.057 2.1
  133.0647 C9H9O+ 1 133.0648 -0.35
  134.0603 C8H8NO+ 1 134.06 1.83
  135.0675 C8H9NO+ 1 135.0679 -2.76
  170.0356 C11H6O2+ 1 170.0362 -3.63
  171.0327 C10H5NO2+ 1 171.0315 7.25
  224.0285 C17H4O+ 1 224.0257 12.8
  225.0243 C16H3NO+ 1 225.0209 14.92
  228.0222 C16H4O2+ 1 228.0206 7.26
  229.0185 C15H3NO2+ 1 229.0158 11.8
  230.0014 C18N+ 1 230.0025 -4.78
  230.0221 C15H4NO2+ 1 230.0237 -6.79
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.0156 6002.5 3
  51.0234 15350.4 8
  53.0025 7276 3
  53.0389 30927.2 16
  55.0181 31307.7 16
  55.0549 3424.4 1
  56.0498 40295.6 21
  57.0338 5101.2 2
  63.0228 10388.4 5
  65.0387 307089.1 161
  66.0468 3995 2
  75.0442 3470.6 1
  77.0387 16983.2 8
  79.0543 346805.5 182
  81.0336 4484.7 2
  81.0696 13963 7
  89.0386 5579.6 2
  91.0543 1893766.1 999
  92.0615 7112.5 3
  94.0412 36704.5 19
  95.0492 198329.9 104
  103.0544 222585.7 117
  105.0693 481752.6 254
  107.0493 141981.9 74
  108.0566 3746.7 1
  108.08 3408.6 1
  109.0652 14126.8 7
  115.0538 76971.9 40
  117.0569 11092.8 5
  118.041 4123.3 2
  118.0653 4485.7 2
  120.0441 19886.8 10
  131.0496 28859.3 15
  132.0572 9995.3 5
  133.0647 36177.3 19
  134.0603 30344.9 16
  135.0675 49285.4 25
  170.0356 3621.1 1
  171.0327 3847.7 2
  224.0285 3735.8 1
  225.0243 4000.4 2
  228.0222 16007.4 8
  229.0185 14222.8 7
  230.0014 10477.6 5
  230.0221 18418.2 9
//