ACCESSION: MSBNK-HBM4EU-HB000933
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 110%; 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 110% (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: splash10-0006-9500000000-41d60cb5a9647223b8b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -4.39
65.0384 C5H5+ 1 65.0386 -2.37
77.0386 C6H5+ 1 77.0386 -0.01
79.0541 C6H7+ 1 79.0542 -0.99
80.0494 C5H6N+ 1 80.0495 -0.9
81.0699 C6H9+ 1 81.0699 -0.14
90.0464 C7H6+ 1 90.0464 -0.06
91.0542 C7H7+ 1 91.0542 0.18
92.0495 C6H6N+ 1 92.0495 0.19
93.0574 C6H7N+ 1 93.0573 0.74
93.0699 C7H9+ 1 93.0699 0.38
94.0413 C6H6O+ 1 94.0413 -0.27
95.0492 C6H7O+ 1 95.0491 0.3
103.0543 C8H7+ 1 103.0542 0.4
104.0496 C7H6N+ 1 104.0495 1.16
105.0449 C6H5N2+ 1 105.0447 1.25
106.065 C7H8N+ 1 106.0651 -0.72
107.0491 C7H7O+ 1 107.0491 0
107.0732 C7H9N+ 1 107.073 2.15
108.0569 C7H8O+ 1 108.057 -0.55
109.0648 C7H9O+ 1 109.0648 0.18
117.0575 C8H7N+ 1 117.0573 1.32
118.0412 C8H6O+ 1 118.0413 -1.02
118.0651 C8H8N+ 1 118.0651 0.16
119.0492 C8H7O+ 1 119.0491 0.68
119.0605 C7H7N2+ 1 119.0604 1.29
120.0444 C7H6NO+ 1 120.0444 0.31
121.0648 C8H9O+ 1 121.0648 0.1
134.0601 C8H8NO+ 1 134.06 0.13
135.0678 C8H9NO+ 1 135.0679 -0.21
136.0753 C8H10NO+ 1 136.0757 -2.58
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
56.0492 2537.3 12
65.0384 8682.9 43
77.0386 6882.4 34
79.0541 5481.8 27
80.0494 1272.2 6
81.0699 8147.8 40
90.0464 1718 8
91.0542 199827.3 999
92.0495 1859.3 9
93.0574 1473.1 7
93.0699 1860.5 9
94.0413 8247.6 41
95.0492 1860.9 9
103.0543 5804.5 29
104.0496 4794.7 23
105.0449 4303.4 21
106.065 6625.9 33
107.0491 23163.2 115
107.0732 2304.3 11
108.0569 5844.9 29
109.0648 10311.2 51
117.0575 5517 27
118.0412 1697.3 8
118.0651 16215.6 81
119.0492 6996.6 34
119.0605 1397.8 6
120.0444 10405.8 52
121.0648 1693.4 8
134.0601 35591.3 177
135.0678 20463.5 102
136.0753 2037.5 10
//