ACCESSION: MSBNK-HBM4EU-HB000928
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 85%; 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 85% (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$CHROMATOGRAPHY: RETENTION_TIME 0.618 min
AC$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: splash10-000f-6900000000-5e91f0ab6e3723747134
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.35
77.0386 C6H5+ 1 77.0386 0.18
79.0544 C6H7+ 1 79.0542 1.59
81.0699 C6H9+ 1 81.0699 0.1
91.0543 C7H7+ 1 91.0542 0.56
93.0699 C7H9+ 1 93.0699 -0.09
94.0414 C6H6O+ 1 94.0413 0.71
95.0495 C6H7O+ 1 95.0491 3.82
103.0543 C8H7+ 1 103.0542 0.33
104.0496 C7H6N+ 1 104.0495 0.94
105.0451 C6H5N2+ 1 105.0447 3.2
106.065 C7H8N+ 1 106.0651 -1.24
107.0491 C7H7O+ 1 107.0491 0.05
107.0728 C7H9N+ 1 107.073 -1.85
108.0571 C7H8O+ 1 108.057 0.91
108.0809 C7H10N+ 1 108.0808 1.42
109.0649 C7H9O+ 1 109.0648 0.58
117.0576 C8H7N+ 1 117.0573 2.24
118.0652 C8H8N+ 1 118.0651 0.76
119.0492 C8H7O+ 1 119.0491 0.75
120.0445 C7H6NO+ 1 120.0444 1.23
121.0648 C8H9O+ 1 121.0648 0.33
134.0601 C8H8NO+ 1 134.06 0.79
135.0679 C8H9NO+ 1 135.0679 0.57
136.0758 C8H10NO+ 1 136.0757 0.69
164.1072 C10H14NO+ 1 164.107 1.07
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
56.0493 8438 41
77.0386 2846.2 14
79.0544 2488.3 12
81.0699 9250.5 45
91.0543 201938.6 999
93.0699 7015.1 34
94.0414 2065.9 10
95.0495 1585.1 7
103.0543 7162.1 35
104.0496 2646.2 13
105.0451 1321.8 6
106.065 2482.8 12
107.0491 12870.3 63
107.0728 2078 10
108.0571 5762.3 28
108.0809 3353.9 16
109.0649 39937 197
117.0576 2808.7 13
118.0652 20727.1 102
119.0492 23592.2 116
120.0445 5038 24
121.0648 14205.2 70
134.0601 27902.4 138
135.0679 85961.6 425
136.0758 20701.7 102
164.1072 32816.7 162
//
