ACCESSION: MSBNK-HBM4EU-HB000956
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 165%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 165% (nominal)
AC$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 0.605 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.1176
MS$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$SPLASH: splash10-00kf-9200000000-2efdd18db50bb9c828bd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0384 C4H5+ 1 53.0386 -3.8
  63.0227 C5H3+ 1 63.0229 -3.42
  65.0384 C5H5+ 1 65.0386 -2.9
  66.0462 C5H6+ 1 66.0464 -2.86
  75.0229 C6H3+ 1 75.0229 -0.28
  77.0385 C6H5+ 1 77.0386 -1.14
  79.0542 C6H7+ 1 79.0542 -0.8
  89.0386 C7H5+ 1 89.0386 0.04
  90.0464 C7H6+ 1 90.0464 -0.46
  91.0542 C7H7+ 1 91.0542 -0.19
  92.0495 C6H6N+ 1 92.0495 0.01
  94.0413 C6H6O+ 1 94.0413 -0.5
  95.0491 C6H7O+ 1 95.0491 -0.42
  105.0447 C6H5N2+ 1 105.0447 -0.19
  106.0651 C7H8N+ 1 106.0651 0.02
  107.0491 C7H7O+ 1 107.0491 -0.26
  116.049 C8H6N+ 1 116.0495 -3.84
  117.0573 C8H7N+ 1 117.0573 -0.01
  118.0652 C8H8N+ 1 118.0651 0.38
  120.0444 C7H6NO+ 1 120.0444 -0.31
  134.0601 C8H8NO+ 1 134.06 0.41
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  53.0384 1169.7 9
  63.0227 3395.6 26
  65.0384 110155.1 875
  66.0462 4860.3 38
  75.0229 2300.2 18
  77.0385 26954 214
  79.0542 18362.9 145
  89.0386 8593.7 68
  90.0464 8639.2 68
  91.0542 125725 999
  92.0495 6428.1 51
  94.0413 17874.8 142
  95.0491 6354.2 50
  105.0447 24244.5 192
  106.0651 11087.4 88
  107.0491 40717.9 323
  116.049 2504.3 19
  117.0573 9953 79
  118.0652 5799.3 46
  120.0444 5117 40
  134.0601 10842.1 86
//