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MassBank Record: HB002786

Nylidrin; LC-ESI-QFT; MS2; CE: CE30; R=17500; [M+H]+

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

ACCESSION: HB002786
RECORD_TITLE: Nylidrin; LC-ESI-QFT; MS2; CE: CE30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY CE30
AC$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$SPLASH: splash10-0f6x-6900000000-f5d5839e3ca3f284a86d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0391 C4H5+ 1 53.0386 10.42
  55.018 C3H3O+ 1 55.0178 3.65
  56.0497 C3H6N+ 1 56.0495 4.58
  57.0338 C3H5O+ 1 57.0335 5.91
  65.0386 C5H5+ 1 65.0386 0.98
  75.0435 C3H7O2+ 1 75.0441 -7.17
  77.0392 C6H5+ 1 77.0386 8.23
  79.0543 C6H7+ 1 79.0542 0.43
  81.0703 C6H9+ 1 81.0699 5.38
  91.0543 C7H7+ 1 91.0542 0.34
  92.0615 C7H8+ 1 92.0621 -5.84
  95.0491 C6H7O+ 1 95.0491 -0.4
  103.0544 C8H7+ 1 103.0542 2.1
  105.0693 C8H9+ 1 105.0699 -5.34
  107.0492 C7H7O+ 1 107.0491 0.8
  108.0811 C7H10N+ 1 108.0808 2.84
  109.0651 C7H9O+ 1 109.0648 3.28
  115.0548 C9H7+ 1 115.0542 4.63
  117.058 C8H7N+ 1 117.0573 6.36
  131.0495 C9H7O+ 1 131.0491 3.11
  132.0802 C9H10N+ 1 132.0808 -4.05
  133.0649 C9H9O+ 1 133.0648 0.61
  135.0675 C8H9NO+ 1 135.0679 -2.98
  135.0809 C9H11O+ 1 135.0804 3.14
  148.1127 C10H14N+ 1 148.1121 3.93
  150.0919 C9H12NO+ 1 150.0913 3.59
  151.075 C9H11O2+ 1 151.0754 -2.21
  178.1226 C11H16NO+ 1 178.1226 -0.27
  227.0389 C16H5NO+ 1 227.0366 10.47
  228.0425 C16H6NO+ 1 228.0444 -8.08
  229.0185 C15H3NO2+ 1 229.0158 11.51
  282.1866 C19H24NO+ 1 282.1852 4.83
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  53.0391 4351.8 1
  55.018 13781 4
  56.0497 104388.4 31
  57.0338 30897.4 9
  65.0386 34839.1 10
  75.0435 4832.5 1
  77.0392 5023.6 1
  79.0543 38091.6 11
  81.0703 13719.4 4
  91.0543 3306551.5 999
  92.0615 7920.3 2
  95.0491 25416.3 7
  103.0544 25822.7 7
  105.0693 996778.1 301
  107.0492 108385 32
  108.0811 9112.7 2
  109.0651 66647.7 20
  115.0548 20029 6
  117.058 6241.2 1
  131.0495 9560.7 2
  132.0802 17031.9 5
  133.0649 1603220.4 484
  135.0675 54155.9 16
  135.0809 145883.1 44
  148.1127 6230.2 1
  150.0919 2190925.5 661
  151.075 42935.7 12
  178.1226 15263.6 4
  227.0389 13161.3 3
  228.0425 19819.1 5
  229.0185 6502.8 1
  282.1866 42788.9 12
//

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