ACCESSION: MSBNK-HBM4EU-HB000948
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 145%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 145% (nominal)
AC$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$SPLASH: splash10-0006-9300000000-57a698483bd6e9936745
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.56
  66.0463 C5H6+ 1 66.0464 -1.84
  77.0385 C6H5+ 1 77.0386 -0.96
  79.0542 C6H7+ 1 79.0542 -0.46
  80.0495 C5H6N+ 1 80.0495 -0.28
  81.0698 C6H9+ 1 81.0699 -0.65
  89.0386 C7H5+ 1 89.0386 -0.18
  90.0465 C7H6+ 1 90.0464 0.66
  91.0542 C7H7+ 1 91.0542 -0.1
  92.0493 C6H6N+ 1 92.0495 -1.57
  93.0574 C6H7N+ 1 93.0573 1.58
  94.0283 C5H4NO+ 1 94.0287 -4.9
  94.0413 C6H6O+ 1 94.0413 -0.06
  95.0493 C6H7O+ 1 95.0491 1.16
  103.0543 C8H7+ 1 103.0542 0.65
  104.0497 C7H6N+ 1 104.0495 2.42
  105.0448 C6H5N2+ 1 105.0447 0.47
  106.0651 C7H8N+ 1 106.0651 0.15
  107.0491 C7H7O+ 1 107.0491 -0.07
  116.0498 C8H6N+ 1 116.0495 2.45
  117.0573 C8H7N+ 1 117.0573 -0.24
  118.0652 C8H8N+ 1 118.0651 0.31
  120.0445 C7H6NO+ 1 120.0444 0.94
  134.0601 C8H8NO+ 1 134.06 0.34
  135.0674 C8H9NO+ 1 135.0679 -3.74
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  65.0384 46089.2 364
  66.0463 1276.4 10
  77.0385 12204.6 96
  79.0542 9543.3 75
  80.0495 2160.4 17
  81.0698 3606.6 28
  89.0386 2600.9 20
  90.0465 4637.8 36
  91.0542 126423.6 999
  92.0493 3174.6 25
  93.0574 2347.3 18
  94.0283 975.4 7
  94.0413 14258.8 112
  95.0493 2080.8 16
  103.0543 1406.3 11
  104.0497 1155.8 9
  105.0448 9822.6 77
  106.0651 9750.2 77
  107.0491 28568.5 225
  116.0498 2079.3 16
  117.0573 8038.5 63
  118.0652 7869.9 62
  120.0445 5737.9 45
  134.0601 15713.9 124
  135.0674 1639 12
//