ACCESSION: MSBNK-HBM4EU-HB002789
RECORD_TITLE: Nylidrin; LC-ESI-QFT; MS2; CE: CE75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE75
AC$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$SPLASH: splash10-0006-9100000000-ba89c3b764ffe0d4e18f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0155 C4H2+ 1 50.0151 8.51
  51.0234 C4H3+ 1 51.0229 8.95
  53.0026 C3HO+ 1 53.0022 6.83
  53.0388 C4H5+ 1 53.0386 3.49
  53.9981 C2NO+ 1 53.9974 11.43
  55.0181 C3H3O+ 1 55.0178 3.91
  55.0545 C4H7+ 1 55.0542 4.15
  56.0497 C3H6N+ 1 56.0495 3.73
  57.0337 C3H5O+ 1 57.0335 4.36
  62.0151 C5H2+ 1 62.0151 0.66
  63.0233 C5H3+ 1 63.0229 5.59
  65.0386 C5H5+ 1 65.0386 0.64
  66.0469 C5H6+ 1 66.0464 7.24
  67.0547 C5H7+ 1 67.0542 6.84
  74.0967 C4H12N+ 1 74.0964 3.89
  77.0385 C6H5+ 1 77.0386 -0.62
  78.0464 C6H6+ 1 78.0464 0.56
  79.0542 C6H7+ 1 79.0542 -0.31
  80.0497 C5H6N+ 1 80.0495 2.69
  81.0336 C5H5O+ 1 81.0335 1.76
  81.0696 C6H9+ 1 81.0699 -3.06
  83.0488 C5H7O+ 1 83.0491 -3.73
  89.0384 C7H5+ 1 89.0386 -1.49
  90.0465 C7H6+ 1 90.0464 0.71
  91.0542 C7H7+ 1 91.0542 0.19
  92.0498 C6H6N+ 1 92.0495 3.45
  94.041 C6H6O+ 1 94.0413 -2.85
  95.0491 C6H7O+ 1 95.0491 0.09
  102.0456 C8H6+ 1 102.0464 -7.5
  103.0543 C8H7+ 1 103.0542 1.13
  104.0621 C8H8+ 1 104.0621 0.3
  105.0693 C8H9+ 1 105.0699 -5.59
  106.0653 C7H8N+ 1 106.0651 1.95
  107.0492 C7H7O+ 1 107.0491 0.61
  108.0566 C7H8O+ 1 108.057 -3.56
  110.0606 C6H8NO+ 1 110.06 5.51
  115.0538 C9H7+ 1 115.0542 -3.59
  117.0569 C8H7N+ 1 117.0573 -3.8
  118.041 C8H6O+ 1 118.0413 -2.95
  118.0653 C8H8N+ 1 118.0651 1.51
  120.0442 C7H6NO+ 1 120.0444 -1.32
  131.0497 C9H7O+ 1 131.0491 4.11
  132.0572 C9H8O+ 1 132.057 1.91
  134.0605 C8H8NO+ 1 134.06 3.65
  135.0675 C8H9NO+ 1 135.0679 -2.95
  170.0356 C11H6O2+ 1 170.0362 -3.82
  171.0306 C10H5NO2+ 1 171.0315 -5.34
  172.03 C14H4+ 1 172.0308 -4.21
  228.0222 C16H4O2+ 1 228.0206 7.07
  230.0014 C18N+ 1 230.0025 -4.96
  230.0212 C15H4NO2+ 1 230.0237 -10.5
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  50.0155 38560.1 15
  51.0234 76046.7 30
  53.0026 29861.5 11
  53.0388 71086.3 28
  53.9981 4206.9 1
  55.0181 45624 18
  55.0545 3141.1 1
  56.0497 34833.8 13
  57.0337 4097.6 1
  62.0151 11334.9 4
  63.0233 61466.5 24
  65.0386 1244683.6 498
  66.0469 19357.8 7
  67.0547 5463.9 2
  74.0967 3304.2 1
  77.0385 70827.7 28
  78.0464 6831.7 2
  79.0542 497263 199
  80.0497 4525 1
  81.0336 16903.5 6
  81.0696 8164.9 3
  83.0488 5259.7 2
  89.0384 54266.2 21
  90.0465 12025.1 4
  91.0542 2494836 999
  92.0498 8045 3
  94.041 89023.9 35
  95.0491 529952.4 212
  102.0456 7349.7 2
  103.0543 299015.1 119
  104.0621 9030.9 3
  105.0693 188755.8 75
  106.0653 23762.9 9
  107.0492 259022 103
  108.0566 13028.9 5
  110.0606 6836.7 2
  115.0538 119830.6 47
  117.0569 14072.6 5
  118.041 12666.7 5
  118.0653 9482.5 3
  120.0442 52512 21
  131.0497 33767.5 13
  132.0572 9364.4 3
  134.0605 56505.4 22
  135.0675 21639.9 8
  170.0356 13372.1 5
  171.0306 13759.8 5
  172.03 4337.6 1
  228.0222 4384.2 1
  230.0014 4820.6 1
  230.0212 5964.7 2
//