ACCESSION: MSBNK-HBM4EU-HB000931
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 100%; 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 100% (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: splash10-0006-9700000000-a40a167a33b07b5371a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.9
77.0386 C6H5+ 1 77.0386 -0.01
79.0542 C6H7+ 1 79.0542 -0.5
81.0698 C6H9+ 1 81.0699 -0.8
90.0465 C7H6+ 1 90.0464 1.38
91.0542 C7H7+ 1 91.0542 0.18
93.0573 C6H7N+ 1 93.0573 -0.4
93.0699 C7H9+ 1 93.0699 0.14
94.0413 C6H6O+ 1 94.0413 0.14
95.0492 C6H7O+ 1 95.0491 0.46
103.0543 C8H7+ 1 103.0542 1.06
104.0495 C7H6N+ 1 104.0495 -0.01
105.0446 C6H5N2+ 1 105.0447 -1.51
106.0652 C7H8N+ 1 106.0651 0.51
107.0492 C7H7O+ 1 107.0491 0.21
107.0729 C7H9N+ 1 107.073 -0.7
108.057 C7H8O+ 1 108.057 -0.05
109.0648 C7H9O+ 1 109.0648 -0.03
117.0573 C8H7N+ 1 117.0573 0.08
118.0414 C8H6O+ 1 118.0413 0.86
118.0651 C8H8N+ 1 118.0651 0.16
119.0492 C8H7O+ 1 119.0491 0.23
119.0604 C7H7N2+ 1 119.0604 0.2
120.0444 C7H6NO+ 1 120.0444 -0.13
121.0648 C8H9O+ 1 121.0648 -0.02
134.0601 C8H8NO+ 1 134.06 0.13
135.0678 C8H9NO+ 1 135.0679 -0.21
136.0757 C8H10NO+ 1 136.0757 -0.22
164.1069 C10H14NO+ 1 164.107 -0.28
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0385 4069.8 16
77.0386 5423.4 21
79.0542 6245.8 24
81.0698 11128 43
90.0465 1420 5
91.0542 252739.7 999
93.0573 1891.4 7
93.0699 4875.8 19
94.0413 7247.6 28
95.0492 3165.8 12
103.0543 7945.2 31
104.0495 6514.7 25
105.0446 4081.1 16
106.0652 6989.5 27
107.0492 26889.6 106
107.0729 2773.4 10
108.057 7464.5 29
109.0648 25224.5 99
117.0573 6941.4 27
118.0414 3207 12
118.0651 20501.9 81
119.0492 17040.5 67
119.0604 1708.2 6
120.0444 9608.5 37
121.0648 5453.1 21
134.0601 45523.9 179
135.0678 52012 205
136.0757 7836.9 30
164.1069 6206.3 24
//
