MassBank MassBank Search Contents Download

MassBank Record: MSBNK-HBM4EU-HB000935

Etilefrine; LC-ESI-ITFT; MS2; CE: 120%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB000935
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120% (nominal)
AC$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$SPLASH: splash10-0006-9500000000-915ff86b44b392005114
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -2.15
  65.0384 C5H5+ 1 65.0386 -2.37
  77.0385 C6H5+ 1 77.0386 -0.9
  79.0542 C6H7+ 1 79.0542 -0.6
  80.0496 C5H6N+ 1 80.0495 1.77
  81.0699 C6H9+ 1 81.0699 -0.23
  90.0463 C7H6+ 1 90.0464 -0.91
  91.0542 C7H7+ 1 91.0542 0.18
  92.0497 C6H6N+ 1 92.0495 2.18
  93.0574 C6H7N+ 1 93.0573 1.15
  94.0413 C6H6O+ 1 94.0413 0.06
  95.0493 C6H7O+ 1 95.0491 1.5
  103.0541 C8H7+ 1 103.0542 -1.45
  104.0496 C7H6N+ 1 104.0495 1.53
  105.0447 C6H5N2+ 1 105.0447 0.16
  106.0651 C7H8N+ 1 106.0651 -0.14
  107.0492 C7H7O+ 1 107.0491 0.21
  108.0571 C7H8O+ 1 108.057 1.29
  109.0647 C7H9O+ 1 109.0648 -0.73
  117.0573 C8H7N+ 1 117.0573 0.08
  118.0418 C8H6O+ 1 118.0413 4.47
  118.0651 C8H8N+ 1 118.0651 -0.23
  119.0491 C8H7O+ 1 119.0491 -0.73
  120.0444 C7H6NO+ 1 120.0444 0
  134.06 C8H8NO+ 1 134.06 0.01
  135.0678 C8H9NO+ 1 135.0679 -0.21
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0494 1542.7 11
  65.0384 13783.9 100
  77.0385 8252 60
  79.0542 5069.5 37
  80.0496 1580.9 11
  81.0699 4253.8 31
  90.0463 2066 15
  91.0542 136574.6 999
  92.0497 1993.5 14
  93.0574 1862.8 13
  94.0413 6149.9 44
  95.0493 1454.3 10
  103.0541 1969.7 14
  104.0496 2961.3 21
  105.0447 5783 42
  106.0651 5847.8 42
  107.0492 23586.4 172
  108.0571 3178.6 23
  109.0647 4300.9 31
  117.0573 4633.4 33
  118.0418 1211 8
  118.0651 10759.1 78
  119.0491 3263.5 23
  120.0444 7881.9 57
  134.06 24276.2 177
  135.0678 6471.1 47
//

system version 2.2.6-SNAPSHOT
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo