ACCESSION: MSBNK-HBM4EU-HB000216
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2018.09.08
AUTHORS: Tobias Schulze, Carolin Huber, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2018
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 Reference Standard (Level 1)
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(C2=CC=C(C=C2)O)O
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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 45% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.812 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.1956
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$DATA_PROCESSING: WHOLE RMassBank 2.9.1
PK$SPLASH: splash10-0udl-3910000000-8e831b7f4759073f4196
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.71
57.0332 C3H5O+ 1 57.0335 -4.5
91.0542 C7H7+ 1 91.0542 -0.45
105.0698 C8H9+ 1 105.0699 -0.49
107.0491 C7H7O+ 1 107.0491 -0.54
109.0648 C7H9O+ 1 109.0648 -0.25
132.0809 C9H10N+ 1 132.0808 0.72
133.0647 C9H9O+ 1 133.0648 -0.39
133.1011 C10H13+ 1 133.1012 -0.23
135.0804 C9H11O+ 1 135.0804 -0.52
148.1121 C10H14N+ 1 148.1121 0.47
150.0912 C9H12NO+ 1 150.0913 -0.61
151.0751 C9H11O2+ 1 151.0754 -1.59
151.0944 C4H13N3O3+ 1 151.0951 -4.9
178.1225 C11H16NO+ 1 178.1226 -0.69
227.0579 C13H9NO3+ 1 227.0577 0.93
240.1381 C16H18NO+ 1 240.1383 -0.71
282.1852 C19H24NO+ 1 282.1852 0
283.1886 C14H25N3O3+ 1 283.189 -1.46
300.1962 C19H26NO2+ 1 300.1958 1.4
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
56.0493 9274.5 4
57.0332 8376.9 3
91.0542 1143654.6 518
105.0698 89486.2 40
107.0491 21028.6 9
109.0648 21017.8 9
132.0809 2267.7 1
133.0647 379782.9 172
133.1011 30509.5 13
135.0804 122249.1 55
148.1121 12045.6 5
150.0912 2204891 999
151.0751 106758 48
151.0944 152964.8 69
178.1225 64706.6 29
227.0579 13722.2 6
240.1381 19203.2 8
282.1852 445801.6 201
283.1886 67637.5 30
300.1962 7709.8 3
//