ACCESSION: MSBNK-HBM4EU-HB000926
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 75%; 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 75% (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: splash10-01p6-3900000000-dbdc2d4b132274867b7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0493 C3H6N+ 1 56.0495 -3.62
77.0384 C6H5+ 1 77.0386 -1.8
79.0542 C6H7+ 1 79.0542 0.24
81.0698 C6H9+ 1 81.0699 -0.56
91.0543 C7H7+ 1 91.0542 0.81
93.0577 C6H7N+ 1 93.0573 4.28
93.07 C7H9+ 1 93.0699 0.89
94.0414 C6H6O+ 1 94.0413 1.28
95.0493 C6H7O+ 1 95.0491 1.49
103.0543 C8H7+ 1 103.0542 0.26
104.0494 C7H6N+ 1 104.0495 -0.53
105.0449 C6H5N2+ 1 105.0447 1.68
106.0646 C7H8N+ 1 106.0651 -4.55
107.0492 C7H7O+ 1 107.0491 0.77
107.0728 C7H9N+ 1 107.073 -1.5
108.0572 C7H8O+ 1 108.057 2.39
108.0808 C7H10N+ 1 108.0808 0.08
109.0649 C7H9O+ 1 109.0648 0.65
117.0571 C8H7N+ 1 117.0573 -1.54
118.0413 C8H6O+ 1 118.0413 -0.36
118.0652 C8H8N+ 1 118.0651 0.82
119.0492 C8H7O+ 1 119.0491 0.88
120.0446 C7H6NO+ 1 120.0444 1.36
121.0649 C8H9O+ 1 121.0648 0.51
134.0601 C8H8NO+ 1 134.06 0.79
135.068 C8H9NO+ 1 135.0679 0.68
136.0758 C8H10NO+ 1 136.0757 0.46
164.1071 C10H14NO+ 1 164.107 0.89
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
56.0493 12186.5 56
77.0384 2146.3 10
79.0542 1282.2 5
81.0698 8427.4 39
91.0543 214306.3 999
93.0577 1483.8 6
93.07 11554.5 53
94.0414 1628.7 7
95.0493 2689.9 12
103.0543 7949.7 37
104.0494 1485.6 6
105.0449 1007.5 4
106.0646 1607.7 7
107.0492 13161.3 61
107.0728 1531.5 7
108.0572 2820.2 13
108.0808 5071.8 23
109.0649 75705.6 352
117.0571 2531.4 11
118.0413 1399.5 6
118.0652 20528.6 95
119.0492 49391.8 230
120.0446 3256.5 15
121.0649 37877 176
134.0601 24634.4 114
135.068 163323.3 761
136.0758 49398.2 230
164.1071 146170.7 681
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