ACCESSION: MSBNK-HBM4EU-HB000946
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 135%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 135% (nominal)
AC$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$SPLASH: splash10-0006-9400000000-02ad2ae99ace238a4feb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.56
  66.0462 C5H6+ 1 66.0464 -2.42
  77.0385 C6H5+ 1 77.0386 -0.56
  79.0542 C6H7+ 1 79.0542 -0.55
  80.0495 C5H6N+ 1 80.0495 0.29
  81.0698 C6H9+ 1 81.0699 -0.84
  89.0387 C7H5+ 1 89.0386 1.53
  90.0464 C7H6+ 1 90.0464 0.07
  91.0542 C7H7+ 1 91.0542 -0.1
  92.0496 C6H6N+ 1 92.0495 0.92
  93.0572 C6H7N+ 1 93.0573 -0.55
  94.0289 C5H4NO+ 1 94.0287 1.51
  94.0413 C6H6O+ 1 94.0413 -0.23
  95.0492 C6H7O+ 1 95.0491 0.36
  103.0543 C8H7+ 1 103.0542 0.79
  104.0498 C7H6N+ 1 104.0495 3.08
  105.0447 C6H5N2+ 1 105.0447 0.1
  106.0651 C7H8N+ 1 106.0651 -0.13
  107.0491 C7H7O+ 1 107.0491 0
  116.0495 C8H6N+ 1 116.0495 0.6
  117.0573 C8H7N+ 1 117.0573 0.29
  118.0651 C8H8N+ 1 118.0651 -0.01
  120.0444 C7H6NO+ 1 120.0444 0.05
  133.0524 C8H7NO+ 1 133.0522 1.72
  134.0601 C8H8NO+ 1 134.06 0.11
  135.0679 C8H9NO+ 1 135.0679 -0.01
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  65.0384 58318.3 235
  66.0462 1883.6 7
  77.0385 17332.5 70
  79.0542 15462.5 62
  80.0495 4081.4 16
  81.0698 7184.3 29
  89.0387 1979.3 8
  90.0464 6026 24
  91.0542 246870.5 999
  92.0496 5723.3 23
  93.0572 4854.9 19
  94.0289 1444.5 5
  94.0413 20249.3 81
  95.0492 5190.1 21
  103.0543 3891.8 15
  104.0498 1831.8 7
  105.0447 14394.1 58
  106.0651 16805.5 68
  107.0491 53159.7 215
  116.0495 2734 11
  117.0573 12666 51
  118.0651 16265.2 65
  120.0444 12074 48
  133.0524 1741.7 7
  134.0601 36935.3 149
  135.0679 4452.4 18
//