ACCESSION: MSBNK-HBM4EU-HB000945
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150% (nominal)
AC$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 0.495 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$SPLASH: splash10-0006-9300000000-28025b2ca98852bacc62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -3.27
  77.0385 C6H5+ 1 77.0386 -1.4
  79.0541 C6H7+ 1 79.0542 -0.98
  80.0492 C5H6N+ 1 80.0495 -3.37
  81.0699 C6H9+ 1 81.0699 -0.13
  89.0386 C7H5+ 1 89.0386 0.43
  90.0464 C7H6+ 1 90.0464 0.24
  91.0542 C7H7+ 1 91.0542 -0.53
  92.0495 C6H6N+ 1 92.0495 -0.26
  93.0575 C6H7N+ 1 93.0573 1.63
  94.0413 C6H6O+ 1 94.0413 -0.59
  95.049 C6H7O+ 1 95.0491 -1.07
  103.0542 C8H7+ 1 103.0542 0.05
  105.0447 C6H5N2+ 1 105.0447 -0.49
  106.0651 C7H8N+ 1 106.0651 -0.29
  107.0491 C7H7O+ 1 107.0491 -0.65
  108.0565 C7H8O+ 1 108.057 -4.71
  116.0493 C8H6N+ 1 116.0495 -1.41
  117.0572 C8H7N+ 1 117.0573 -0.53
  118.0651 C8H8N+ 1 118.0651 0.2
  120.0442 C7H6NO+ 1 120.0444 -1.62
  121.0391 C6H5N2O+ 1 121.0396 -4.29
  134.0601 C8H8NO+ 1 134.06 0.15
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0384 88334.3 471
  77.0385 20261.5 108
  79.0541 17539.8 93
  80.0492 3901.1 20
  81.0699 3922.1 20
  89.0386 4042.9 21
  90.0464 8213.6 43
  91.0542 187037.8 999
  92.0495 7237.1 38
  93.0575 2122.5 11
  94.0413 19405.3 103
  95.049 3955.8 21
  103.0542 2292.1 12
  105.0447 20616.2 110
  106.0651 15970 85
  107.0491 51602.8 275
  108.0565 1990 10
  116.0493 2978.7 15
  117.0572 10976.7 58
  118.0651 8651.4 46
  120.0442 9380.6 50
  121.0391 2043.3 10
  134.0601 22050.4 117
//