ACCESSION: MSBNK-HBM4EU-HB000953
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 170%; 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 170% (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$CHROMATOGRAPHY: RETENTION_TIME 0.473 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 182.1177
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: splash10-05mo-9200000000-6bad111c756e6101420f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0176 C3H3O+ 1 55.0178 -4.74
63.0228 C5H3+ 1 63.0229 -1.72
65.0384 C5H5+ 1 65.0386 -2.19
66.0463 C5H6+ 1 66.0464 -1.67
67.0416 C4H5N+ 1 67.0417 -1.36
75.0229 C6H3+ 1 75.0229 -0.59
77.0386 C6H5+ 1 77.0386 0.03
78.0464 C6H6+ 1 78.0464 0.56
79.0542 C6H7+ 1 79.0542 0.02
80.0495 C5H6N+ 1 80.0495 0.37
81.0335 C5H5O+ 1 81.0335 0.46
81.0701 C6H9+ 1 81.0699 2.14
89.0386 C7H5+ 1 89.0386 0.67
90.0465 C7H6+ 1 90.0464 0.58
91.0543 C7H7+ 1 91.0542 0.58
92.0495 C6H6N+ 1 92.0495 0.77
93.0334 C6H5O+ 1 93.0335 -0.74
93.0573 C6H7N+ 1 93.0573 0.35
94.0413 C6H6O+ 1 94.0413 0.08
95.0492 C6H7O+ 1 95.0491 0.24
103.0543 C8H7+ 1 103.0542 1.19
105.0448 C6H5N2+ 1 105.0447 0.43
106.0652 C7H8N+ 1 106.0651 0.7
107.0492 C7H7O+ 1 107.0491 0.14
108.0568 C7H8O+ 1 108.057 -1.18
116.0495 C8H6N+ 1 116.0495 0.17
117.0574 C8H7N+ 1 117.0573 0.65
118.0651 C8H8N+ 1 118.0651 0.14
120.0445 C7H6NO+ 1 120.0444 0.5
121.0394 C6H5N2O+ 1 121.0396 -1.73
133.0526 C8H7NO+ 1 133.0522 2.81
134.0601 C8H8NO+ 1 134.06 0.51
144.0555 C8H6N3+ 1 144.0556 -0.53
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
55.0176 6784.9 16
63.0228 15021.2 36
65.0384 409561.8 999
66.0463 24362.8 59
67.0416 3538.6 8
75.0229 9640.7 23
77.0386 103194.4 251
78.0464 4689.1 11
79.0542 68145.5 166
80.0495 17163.2 41
81.0335 3263.6 7
81.0701 5083.8 12
89.0386 37775.2 92
90.0465 34653.9 84
91.0543 395454.1 964
92.0495 19491.9 47
93.0334 2945.3 7
93.0573 8814.8 21
94.0413 63804.8 155
95.0492 22455.8 54
103.0543 3382.3 8
105.0448 96018.3 234
106.0652 35252.4 85
107.0492 138830 338
108.0568 4098.1 9
116.0495 10554.4 25
117.0574 36294.2 88
118.0651 16305.8 39
120.0445 16663.6 40
121.0394 4506.6 10
133.0526 8804.5 21
134.0601 33472.3 81
144.0555 3602.4 8
//