ACCESSION: MSBNK-HBM4EU-HB000238
RECORD_TITLE: Nylidrin; LC-ESI-ITFT; MS2; CE: 115%; 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 115% (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$CHROMATOGRAPHY: RETENTION_TIME 6.861 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 300.1958
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: splash10-0006-9400000000-c5b4703a9acddecd6973
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -3.43
77.0385 C6H5+ 1 77.0386 -1.2
79.0541 C6H7+ 1 79.0542 -1.25
81.0698 C6H9+ 1 81.0699 -1.33
89.0388 C7H5+ 1 89.0386 2.56
91.0542 C7H7+ 1 91.0542 -0.74
94.0413 C6H6O+ 1 94.0413 -0.26
95.0491 C6H7O+ 1 95.0491 -0.74
103.0542 C8H7+ 1 103.0542 -0.45
105.0447 C6H5N2+ 1 105.0447 -0.59
105.0698 C8H9+ 1 105.0699 -0.79
107.049 C7H7O+ 1 107.0491 -0.87
108.0572 C7H8O+ 1 108.057 1.85
109.0648 C7H9O+ 1 109.0648 0.19
115.0541 C9H7+ 1 115.0542 -0.84
117.0577 C8H7N+ 1 117.0573 3.28
120.0444 C7H6NO+ 1 120.0444 0.39
131.0493 C9H7O+ 1 131.0491 0.96
132.0567 C9H8O+ 1 132.057 -2.28
133.0647 C9H9O+ 1 133.0648 -0.65
134.06 C8H8NO+ 1 134.06 -0.39
135.0678 C8H9NO+ 1 135.0679 -0.72
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0384 491497.2 46
77.0385 452618.3 42
79.0541 1365604.9 129
81.0698 77635.9 7
89.0388 33696.3 3
91.0542 10567411 999
94.0413 125583.5 11
95.0491 156811.4 14
103.0542 999749.6 94
105.0447 565066.4 53
105.0698 2677230.8 253
107.049 845672.1 79
108.0572 34330 3
109.0648 89881.8 8
115.0541 414017.2 39
117.0577 45010.1 4
120.0444 118916.9 11
131.0493 130302 12
132.0567 67881 6
133.0647 206648.3 19
134.06 161745.5 15
135.0678 392184.4 37
//
