ACCESSION: MSBNK-HBM4EU-HB000938
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115% (nominal)
AC$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 0.618 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 182.1177
MS$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$SPLASH: splash10-0006-9500000000-d153e95828705ceac71d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.84
  65.0384 C5H5+ 1 65.0386 -2.5
  77.0386 C6H5+ 1 77.0386 -0.31
  79.0542 C6H7+ 1 79.0542 0.1
  80.0495 C5H6N+ 1 80.0495 0.84
  81.0699 C6H9+ 1 81.0699 0.27
  90.0462 C7H6+ 1 90.0464 -1.9
  91.0543 C7H7+ 1 91.0542 0.27
  92.0495 C6H6N+ 1 92.0495 0.61
  93.0573 C6H7N+ 1 93.0573 -0.48
  94.0413 C6H6O+ 1 94.0413 0.15
  95.0494 C6H7O+ 1 95.0491 2.55
  103.0543 C8H7+ 1 103.0542 0.52
  104.0496 C7H6N+ 1 104.0495 0.84
  105.0448 C6H5N2+ 1 105.0447 0.93
  106.0651 C7H8N+ 1 106.0651 -0.31
  107.0492 C7H7O+ 1 107.0491 0.2
  107.0731 C7H9N+ 1 107.073 1.21
  108.057 C7H8O+ 1 108.057 0.29
  108.0808 C7H10N+ 1 108.0808 0.52
  109.0649 C7H9O+ 1 109.0648 0.75
  117.0572 C8H7N+ 1 117.0573 -0.44
  118.0413 C8H6O+ 1 118.0413 -0.3
  118.0652 C8H8N+ 1 118.0651 0.29
  119.0493 C8H7O+ 1 119.0491 1.63
  120.0444 C7H6NO+ 1 120.0444 0.07
  134.0601 C8H8NO+ 1 134.06 0.29
  135.0678 C8H9NO+ 1 135.0679 -0.38
  136.076 C8H10NO+ 1 136.0757 1.98
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  56.0492 3048.2 14
  65.0384 14971.6 70
  77.0386 7137.6 33
  79.0542 5719.8 27
  80.0495 1777.3 8
  81.0699 7733.6 36
  90.0462 2055.4 9
  91.0543 210690.1 999
  92.0495 2494.6 11
  93.0573 2951.5 13
  94.0413 10548.7 50
  95.0494 1893.7 8
  103.0543 5833.5 27
  104.0496 2545.1 12
  105.0448 6477.2 30
  106.0651 9529.6 45
  107.0492 29410.4 139
  107.0731 2489 11
  108.057 4607.4 21
  108.0808 1208.6 5
  109.0649 7291.1 34
  117.0572 5512.2 26
  118.0413 1902.9 9
  118.0652 16267.3 77
  119.0493 4993.1 23
  120.0444 10761.6 51
  134.0601 38341.3 181
  135.0678 15810.8 74
  136.076 1336.9 6
//