ACCESSION: MSBNK-HBM4EU-HB000941
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 130%; 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 130% (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$CHROMATOGRAPHY: RETENTION_TIME 0.495 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 182.1176
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: splash10-0006-9400000000-196be8fbf8ab52bd9dcd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 C5H5+ 1 65.0386 -3.5
77.0385 C6H5+ 1 77.0386 -1.2
79.0541 C6H7+ 1 79.0542 -1.18
80.0494 C5H6N+ 1 80.0495 -0.32
80.0619 C6H8+ 1 80.0621 -1.69
81.0698 C6H9+ 1 81.0699 -0.89
89.0387 C7H5+ 1 89.0386 0.85
90.0464 C7H6+ 1 90.0464 -0.19
91.0541 C7H7+ 1 91.0542 -0.87
92.0494 C6H6N+ 1 92.0495 -1
93.0572 C6H7N+ 1 93.0573 -0.58
94.0412 C6H6O+ 1 94.0413 -1
95.049 C6H7O+ 1 95.0491 -1.87
103.0542 C8H7+ 1 103.0542 0.05
105.0447 C6H5N2+ 1 105.0447 -0.49
106.065 C7H8N+ 1 106.0651 -0.94
107.049 C7H7O+ 1 107.0491 -1
108.0569 C7H8O+ 1 108.057 -0.69
109.0648 C7H9O+ 1 109.0648 -0.37
116.0495 C8H6N+ 1 116.0495 0.17
117.0572 C8H7N+ 1 117.0573 -0.92
118.0411 C8H6O+ 1 118.0413 -1.69
118.065 C8H8N+ 1 118.0651 -0.9
119.049 C8H7O+ 1 119.0491 -0.89
120.0443 C7H6NO+ 1 120.0444 -0.86
121.0397 C6H5N2O+ 1 121.0396 0.31
133.0519 C8H7NO+ 1 133.0522 -2.13
134.0599 C8H8NO+ 1 134.06 -0.76
135.0677 C8H9NO+ 1 135.0679 -1.1
144.0553 C8H6N3+ 1 144.0556 -2.23
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
65.0383 112227.6 188
77.0385 38067.7 63
79.0541 33604.9 56
80.0494 7562.1 12
80.0619 3598.2 6
81.0698 17469.2 29
89.0387 3290.5 5
90.0464 11979.2 20
91.0541 596243.8 999
92.0494 13177 22
93.0572 8012.1 13
94.0412 39345.9 65
95.049 9720.1 16
103.0542 9374.6 15
105.0447 24724.4 41
106.065 35803.8 59
107.049 110808.7 185
108.0569 14063.1 23
109.0648 12547.4 21
116.0495 3754.8 6
117.0572 24720.8 41
118.0411 5328.3 8
118.065 38209.6 64
119.049 9968.8 16
120.0443 31105.3 52
121.0397 4305.1 7
133.0519 3085.8 5
134.0599 99418 166
135.0677 17515.4 29
144.0553 4158.8 6
//
