ACCESSION: MSBNK-HBM4EU-HB000921
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 70%; 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 70% (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: splash10-03du-2900000000-4d6a64665460a5b278a5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0543 C6H7+ 1 79.0542 1.31
81.0698 C6H9+ 1 81.0699 -0.93
91.0542 C7H7+ 1 91.0542 -0.18
93.0573 C6H7N+ 1 93.0573 -0.14
93.0698 C7H9+ 1 93.0699 -0.5
95.0493 C6H7O+ 1 95.0491 1.37
103.0541 C8H7+ 1 103.0542 -0.84
104.0495 C7H6N+ 1 104.0495 0.61
107.0493 C7H7O+ 1 107.0491 1.2
108.0568 C7H8O+ 1 108.057 -1.83
108.0806 C7H10N+ 1 108.0808 -2.02
109.0648 C7H9O+ 1 109.0648 0.1
117.0574 C8H7N+ 1 117.0573 0.64
118.0651 C8H8N+ 1 118.0651 0.07
119.0492 C8H7O+ 1 119.0491 0.26
120.0444 C7H6NO+ 1 120.0444 -0.08
121.0648 C8H9O+ 1 121.0648 -0.1
134.0601 C8H8NO+ 1 134.06 0.4
135.0679 C8H9NO+ 1 135.0679 0.06
136.0757 C8H10NO+ 1 136.0757 -0.29
164.1069 C10H14NO+ 1 164.107 -0.27
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
79.0543 1050 5
81.0698 5009.2 27
91.0542 139885.4 754
93.0573 1348.3 7
93.0698 8941.9 48
95.0493 1147.5 6
103.0541 5121.1 27
104.0495 4867.8 26
107.0493 5593.9 30
108.0568 1390.4 7
108.0806 2641.3 14
109.0648 56667.9 305
117.0574 1170.8 6
118.0651 15344.6 82
119.0492 39855.4 214
120.0444 1385.9 7
121.0648 35176.5 189
134.0601 12699.1 68
135.0679 129399.9 697
136.0757 48396.8 261
164.1069 185225.2 999
//
