ACCESSION: MSBNK-HBM4EU-HB000930
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 95%; 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 95% (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: splash10-0006-9800000000-0ec6e789edda16656d45
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.48
77.0383 C6H5+ 1 77.0386 -3.48
79.0542 C6H7+ 1 79.0542 -0.82
81.0699 C6H9+ 1 81.0699 0.1
91.0542 C7H7+ 1 91.0542 0.14
93.0571 C6H7N+ 1 93.0573 -1.79
93.0699 C7H9+ 1 93.0699 0.72
94.0413 C6H6O+ 1 94.0413 -0.59
95.0492 C6H7O+ 1 95.0491 1.09
103.0543 C8H7+ 1 103.0542 0.26
104.0496 C7H6N+ 1 104.0495 1.16
105.0447 C6H5N2+ 1 105.0447 -0.43
106.0652 C7H8N+ 1 106.0651 0.91
107.0491 C7H7O+ 1 107.0491 -0.23
107.0731 C7H9N+ 1 107.073 1.71
108.057 C7H8O+ 1 108.057 0.06
108.0807 C7H10N+ 1 108.0808 -0.34
109.0648 C7H9O+ 1 109.0648 0.09
117.0572 C8H7N+ 1 117.0573 -1.08
118.0414 C8H6O+ 1 118.0413 0.87
118.0651 C8H8N+ 1 118.0651 -0.34
119.0492 C8H7O+ 1 119.0491 0.37
120.0443 C7H6NO+ 1 120.0444 -0.55
121.0647 C8H9O+ 1 121.0648 -1.06
134.0601 C8H8NO+ 1 134.06 0.34
135.0679 C8H9NO+ 1 135.0679 0.12
136.0758 C8H10NO+ 1 136.0757 0.57
164.1071 C10H14NO+ 1 164.107 0.79
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0493 4059.9 25
77.0383 2879.3 17
79.0542 2718.8 16
81.0699 7189.7 44
91.0542 160910.6 999
93.0571 1259.8 7
93.0699 3534.9 21
94.0413 3890 24
95.0492 1413.2 8
103.0543 6005 37
104.0496 3169.6 19
105.0447 1659.5 10
106.0652 3278.8 20
107.0491 14300.1 88
107.0731 1614.8 10
108.057 4455.5 27
108.0807 2437.8 15
109.0648 19692.6 122
117.0572 3175 19
118.0414 1637.4 10
118.0651 16589.3 102
119.0492 12885.2 79
120.0443 6216.1 38
121.0647 5029.1 31
134.0601 24502.2 152
135.0679 44125 273
136.0758 5407.7 33
164.1071 6065.6 37
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