ACCESSION: MSBNK-HBM4EU-HB000925
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 90%; 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$NAME: Etilefrine
CH$NAME: 3-[2-(ethylamino)-1-hydroxyethyl]phenol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15NO2
CH$EXACT_MASS: 181.1103
CH$SMILES: CCNCC(C1=CC(=CC=C1)O)O
CH$IUPAC: InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3
CH$LINK: CAS
709-55-7
CH$LINK: CHEBI
91518
CH$LINK: KEGG
D07931
CH$LINK: PUBCHEM
CID:3306
CH$LINK: INCHIKEY
SQVIAVUSQAWMKL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3190
AC$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 90% (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$CHROMATOGRAPHY: RETENTION_TIME 0.619 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 182.1175
MS$FOCUSED_ION: PRECURSOR_M/Z 182.1176
MS$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: splash10-0006-7900000000-8f6092dc98024400220c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0384 C6H5+ 1 77.0386 -2.58
79.0542 C6H7+ 1 79.0542 -0.72
81.0698 C6H9+ 1 81.0699 -0.93
91.0542 C7H7+ 1 91.0542 -0.09
93.057 C6H7N+ 1 93.0573 -2.77
93.07 C7H9+ 1 93.0699 1.38
94.0411 C6H6O+ 1 94.0413 -2.11
95.049 C6H7O+ 1 95.0491 -1.04
103.0543 C8H7+ 1 103.0542 0.79
104.0494 C7H6N+ 1 104.0495 -0.56
105.0447 C6H5N2+ 1 105.0447 -0.66
106.0652 C7H8N+ 1 106.0651 0.78
107.0491 C7H7O+ 1 107.0491 -0.09
108.057 C7H8O+ 1 108.057 0.15
108.0808 C7H10N+ 1 108.0808 0.38
109.0648 C7H9O+ 1 109.0648 -0.11
117.0573 C8H7N+ 1 117.0573 0.38
118.0414 C8H6O+ 1 118.0413 0.83
118.0651 C8H8N+ 1 118.0651 0.2
119.0492 C8H7O+ 1 119.0491 0.26
120.0443 C7H6NO+ 1 120.0444 -0.85
121.0647 C8H9O+ 1 121.0648 -0.35
134.0601 C8H8NO+ 1 134.06 0.17
135.0679 C8H9NO+ 1 135.0679 -0.06
136.0756 C8H10NO+ 1 136.0757 -0.96
164.1069 C10H14NO+ 1 164.107 -0.36
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
77.0384 2357.3 14
79.0542 1924.6 12
81.0698 6931.4 43
91.0542 159110.3 999
93.057 1613.1 10
93.07 4642.3 29
94.0411 1843.9 11
95.049 1525.9 9
103.0543 5900.2 37
104.0494 7451.4 46
105.0447 1974.5 12
106.0652 3306.9 20
107.0491 11960.7 75
108.057 3658.1 22
108.0808 1737.4 10
109.0648 25354.2 159
117.0573 3244.9 20
118.0414 1599.2 10
118.0651 15137 95
119.0492 15797.7 99
120.0443 4260.5 26
121.0647 7164.6 44
134.0601 23703.9 148
135.0679 54322.6 341
136.0756 9227.3 57
164.1069 12973.7 81
//
