ACCESSION: MSBNK-HBM4EU-HB000943
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140% (nominal)
AC$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$SPLASH: splash10-0006-9400000000-62035b7abc2952c73687
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.5
  77.0384 C6H5+ 1 77.0386 -1.8
  79.0541 C6H7+ 1 79.0542 -1.18
  80.0494 C5H6N+ 1 80.0495 -0.8
  80.0619 C6H8+ 1 80.0621 -1.79
  81.0699 C6H9+ 1 81.0699 -0.32
  89.0388 C7H5+ 1 89.0386 2.14
  90.0465 C7H6+ 1 90.0464 0.58
  91.0541 C7H7+ 1 91.0542 -0.95
  92.0495 C6H6N+ 1 92.0495 -0.01
  93.0572 C6H7N+ 1 93.0573 -0.66
  94.0413 C6H6O+ 1 94.0413 -0.59
  95.049 C6H7O+ 1 95.0491 -1.55
  103.0543 C8H7+ 1 103.0542 0.27
  105.0446 C6H5N2+ 1 105.0447 -0.85
  106.065 C7H8N+ 1 106.0651 -0.87
  107.049 C7H7O+ 1 107.0491 -1
  108.0568 C7H8O+ 1 108.057 -1.68
  109.0645 C7H9O+ 1 109.0648 -2.96
  116.0493 C8H6N+ 1 116.0495 -1.34
  117.0572 C8H7N+ 1 117.0573 -1.05
  118.0408 C8H6O+ 1 118.0413 -4.15
  118.0649 C8H8N+ 1 118.0651 -1.55
  119.0491 C8H7O+ 1 119.0491 0.07
  120.0442 C7H6NO+ 1 120.0444 -1.3
  133.0519 C8H7NO+ 1 133.0522 -2.59
  134.06 C8H8NO+ 1 134.06 -0.64
  135.0675 C8H9NO+ 1 135.0679 -2.45
  144.0553 C8H6N3+ 1 144.0556 -2.23
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.0383 81256.8 320
  77.0384 21946 86
  79.0541 18225.1 71
  80.0494 4279.6 16
  80.0619 2835.2 11
  81.0699 5182.5 20
  89.0388 2542.1 10
  90.0465 6165.4 24
  91.0541 253235.6 999
  92.0495 7583.1 29
  93.0572 4210 16
  94.0413 23287.6 91
  95.049 4007 15
  103.0543 3949.2 15
  105.0446 18870.4 74
  106.065 17763 70
  107.049 58870.5 232
  108.0568 5969.8 23
  109.0645 3136.9 12
  116.0493 1927.5 7
  117.0572 13111.9 51
  118.0408 2231.6 8
  118.0649 13086.6 51
  119.0491 3130.7 12
  120.0442 11216.9 44
  133.0519 2129.3 8
  134.06 32628.1 128
  135.0675 2355.9 9
  144.0553 2971.3 11
//