ACCESSION: MSBNK-HBM4EU-HB000923
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 80%; 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 80% (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$CHROMATOGRAPHY: RETENTION_TIME 0.619 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 182.1175
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-4900000000-887f1938ec22c2c70c74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -1.29
81.0697 C6H9+ 1 81.0699 -1.69
91.0542 C7H7+ 1 91.0542 -0.34
93.0699 C7H9+ 1 93.0699 0.15
94.0414 C6H6O+ 1 94.0413 1.37
95.0495 C6H7O+ 1 95.0491 3.62
103.0543 C8H7+ 1 103.0542 0.35
104.0495 C7H6N+ 1 104.0495 0.25
105.0443 C6H5N2+ 1 105.0447 -3.85
106.0649 C7H8N+ 1 106.0651 -1.81
107.0491 C7H7O+ 1 107.0491 -0.51
108.0568 C7H8O+ 1 108.057 -1.55
108.0809 C7H10N+ 1 108.0808 0.87
109.0648 C7H9O+ 1 109.0648 -0.11
117.0573 C8H7N+ 1 117.0573 -0.08
118.0411 C8H6O+ 1 118.0413 -1.76
118.0651 C8H8N+ 1 118.0651 -0.25
119.0491 C8H7O+ 1 119.0491 0.07
120.0443 C7H6NO+ 1 120.0444 -1.1
121.0648 C8H9O+ 1 121.0648 -0.04
134.06 C8H8NO+ 1 134.06 -0.17
135.0679 C8H9NO+ 1 135.0679 -0.06
136.0757 C8H10NO+ 1 136.0757 -0.29
164.107 C10H14NO+ 1 164.107 -0.17
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
77.0385 2040.8 13
81.0697 6516.9 42
91.0542 153139.8 999
93.0699 7018.4 45
94.0414 1698.9 11
95.0495 1178.6 7
103.0543 4710.4 30
104.0495 5868.9 38
105.0443 1592.6 10
106.0649 1245.7 8
107.0491 9132.3 59
108.0568 2562.7 16
108.0809 2608.2 17
109.0648 38803 253
117.0573 1510.8 9
118.0411 1589.9 10
118.0651 15408.1 100
119.0491 26893.8 175
120.0443 3551.6 23
121.0648 17756.1 115
134.06 18454.2 120
135.0679 85999.5 561
136.0757 22874.7 149
164.107 53221.9 347
//
