ACCESSION: MSBNK-HBM4EU-HB002790
RECORD_TITLE: Nylidrin; LC-ESI-QFT; MS2; CE: CE90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE90
AC$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$SPLASH: splash10-014l-9100000000-0f9157c8d4911c4c6b06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0156 C4H2+ 1 50.0151 9.11
  51.0234 C4H3+ 1 51.0229 9.43
  53.0025 C3HO+ 1 53.0022 6.41
  53.0388 C4H5+ 1 53.0386 3.99
  53.9977 C2NO+ 1 53.9974 4.5
  55.0181 C3H3O+ 1 55.0178 4.2
  56.0497 C3H6N+ 1 56.0495 3.94
  62.0152 C5H2+ 1 62.0151 1.85
  63.0233 C5H3+ 1 63.0229 6.07
  65.0387 C5H5+ 1 65.0386 1.21
  66.0463 C5H6+ 1 66.0464 -1.66
  67.0542 C5H7+ 1 67.0542 -0.89
  77.0386 C6H5+ 1 77.0386 0.12
  78.0464 C6H6+ 1 78.0464 0.6
  79.0543 C6H7+ 1 79.0542 0.3
  80.0497 C5H6N+ 1 80.0495 2.73
  81.0336 C5H5O+ 1 81.0335 1.36
  83.0488 C5H7O+ 1 83.0491 -3.69
  89.0386 C7H5+ 1 89.0386 0.14
  90.0464 C7H6+ 1 90.0464 -0.41
  91.0543 C7H7+ 1 91.0542 0.82
  92.0498 C6H6N+ 1 92.0495 3.49
  94.0411 C6H6O+ 1 94.0413 -1.95
  95.0492 C6H7O+ 1 95.0491 0.74
  102.0456 C8H6+ 1 102.0464 -7.46
  103.0544 C8H7+ 1 103.0542 2.04
  104.0621 C8H8+ 1 104.0621 0.34
  105.0692 C8H9+ 1 105.0699 -6.09
  106.0652 C7H8N+ 1 106.0651 0.61
  107.0493 C7H7O+ 1 107.0491 1.49
  110.0596 C6H8NO+ 1 110.06 -4.4
  115.0539 C9H7+ 1 115.0542 -2.67
  117.0569 C8H7N+ 1 117.0573 -3.76
  118.041 C8H6O+ 1 118.0413 -2.91
  118.0653 C8H8N+ 1 118.0651 1.55
  120.0443 C7H6NO+ 1 120.0444 -0.8
  131.0498 C9H7O+ 1 131.0491 4.7
  134.0593 C8H8NO+ 1 134.06 -5.17
  170.0356 C11H6O2+ 1 170.0362 -3.78
  171.0306 C10H5NO2+ 1 171.0315 -5.3
  172.0322 C14H4+ 1 172.0308 8.28
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0156 90226.3 46
  51.0234 179341.8 91
  53.0025 92985.3 47
  53.0388 85069 43
  53.9977 11483.8 5
  55.0181 43075.2 22
  56.0497 14597.1 7
  62.0152 21331.7 10
  63.0233 154585.1 78
  65.0387 1955168 999
  66.0463 45299.4 23
  67.0542 8328.1 4
  77.0386 127173.7 64
  78.0464 13134.8 6
  79.0543 296468.4 151
  80.0497 10656.2 5
  81.0336 21495.5 10
  83.0488 4909.7 2
  89.0386 105291.7 53
  90.0464 22900.4 11
  91.0543 1498247.4 765
  92.0498 12228 6
  94.0411 99369.8 50
  95.0492 652778 333
  102.0456 9253.6 4
  103.0544 175522.8 89
  104.0621 5212.4 2
  105.0692 37976.7 19
  106.0652 21016.6 10
  107.0493 216016.3 110
  110.0596 4600.4 2
  115.0539 62380.2 31
  117.0569 8651.1 4
  118.041 9016 4
  118.0653 6272.1 3
  120.0443 39404.9 20
  131.0498 27243.9 13
  134.0593 25056.1 12
  170.0356 13492 6
  171.0306 10548.6 5
  172.0322 4371.8 2
//