ACCESSION: MSBNK-HBM4EU-HB000950
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 155%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 155% (nominal)
AC$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$SPLASH: splash10-00kf-9300000000-dc593b5a674a59d83fb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.21
  66.0463 C5H6+ 1 66.0464 -2.19
  77.0385 C6H5+ 1 77.0386 -0.96
  79.0542 C6H7+ 1 79.0542 -0.07
  80.0495 C5H6N+ 1 80.0495 0.86
  89.0388 C7H5+ 1 89.0386 2.13
  90.0464 C7H6+ 1 90.0464 0.33
  91.0543 C7H7+ 1 91.0542 0.4
  92.0495 C6H6N+ 1 92.0495 0.09
  94.0413 C6H6O+ 1 94.0413 -0.55
  95.0489 C6H7O+ 1 95.0491 -3.01
  105.0448 C6H5N2+ 1 105.0447 0.83
  106.0652 C7H8N+ 1 106.0651 0.37
  107.0492 C7H7O+ 1 107.0491 0.86
  117.0576 C8H7N+ 1 117.0573 2.18
  118.0653 C8H8N+ 1 118.0651 1.73
  120.0442 C7H6NO+ 1 120.0444 -1.47
  133.0519 C8H7NO+ 1 133.0522 -2.18
  134.06 C8H8NO+ 1 134.06 -0.23
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.0384 37830.3 573
  66.0463 1687.1 25
  77.0385 8521.7 129
  79.0542 8503.9 128
  80.0495 1918.9 29
  89.0388 1461.7 22
  90.0464 3519 53
  91.0543 65886.1 999
  92.0495 2230 33
  94.0413 6703.9 101
  95.0489 1519.3 23
  105.0448 9411.9 142
  106.0652 5139.8 77
  107.0492 16382.3 248
  117.0576 2939.5 44
  118.0653 3652.3 55
  120.0442 2647.5 40
  133.0519 1371.9 20
  134.06 5856.8 88
//