MassBank Record: MSBNK-HBM4EU-HB002572
ACCESSION: MSBNK-HBM4EU-HB002572
RECORD_TITLE: Nylidrin; LC-ESI-QTOF; MS2; CE: 20 eV; R=3600; [M+H]+
DATE: 2020.02.20
AUTHORS: Noelia Caballero-Casero, Adrian Covaci, Toxicological Center, University of Antwerp, Wilrijk, Belgium
LICENSE: CC0
COPYRIGHT: Copyright (c) by Toxicological Center, University of Antwerp, Wilrijk, Belgium
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)
COMMENT: Flow Injection
CH$NAME: Nylidrin
CH$NAME: 4-{1-Hydroxy-2-[(4-phenylbutan-2-yl)amino]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$LINK: COMPTOX
DTXSID4023387
CH$LINK: INCHIKEY
PTGXAUBQBSGPKF-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:4567
AC$INSTRUMENT: 6633 QTOF Agilent
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 3600
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 300.1959
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0f7o-7910000000-50aef3aeb2ba433b60a3
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
56.0478 22934.6 73
79.0519 17469.5 55
91.0514 315157.5 999
105.0667 127483.1 404
133.0599 108866.4 345
150.0864 177763.6 563
282.1764 65130.8 206
//
system version 2.2.8-SNAPSHOT