ACCESSION: MSBNK-HBM4EU-HB000951
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 160%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 160% (nominal)
AC$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 0.473 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$SPLASH: splash10-00kf-9300000000-4d5817234ae742d324bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0227 C5H3+ 1 63.0229 -3.11
  65.0384 C5H5+ 1 65.0386 -2.54
  66.0462 C5H6+ 1 66.0464 -2.6
  67.0414 C4H5N+ 1 67.0417 -3.07
  75.0228 C6H3+ 1 75.0229 -1.4
  77.0385 C6H5+ 1 77.0386 -0.56
  78.0465 C6H6+ 1 78.0464 1.54
  79.0542 C6H7+ 1 79.0542 -0.66
  80.0495 C5H6N+ 1 80.0495 -0.2
  81.0332 C5H5O+ 1 81.0335 -3.03
  81.0699 C6H9+ 1 81.0699 -0.31
  89.0386 C7H5+ 1 89.0386 0.58
  90.0464 C7H6+ 1 90.0464 0.33
  91.0542 C7H7+ 1 91.0542 0.16
  92.0495 C6H6N+ 1 92.0495 0.27
  93.0335 C6H5O+ 1 93.0335 0.25
  93.0572 C6H7N+ 1 93.0573 -0.64
  94.0413 C6H6O+ 1 94.0413 0
  95.0491 C6H7O+ 1 95.0491 0.08
  103.0542 C8H7+ 1 103.0542 -0.07
  105.0447 C6H5N2+ 1 105.0447 0.21
  106.0651 C7H8N+ 1 106.0651 0.13
  107.0491 C7H7O+ 1 107.0491 -0.22
  108.0569 C7H8O+ 1 108.057 -0.26
  116.0494 C8H6N+ 1 116.0495 -0.29
  117.0573 C8H7N+ 1 117.0573 0.13
  118.0411 C8H6O+ 1 118.0413 -1.81
  118.0651 C8H8N+ 1 118.0651 0.01
  120.0444 C7H6NO+ 1 120.0444 -0.2
  121.0398 C6H5N2O+ 1 121.0396 1.04
  133.0522 C8H7NO+ 1 133.0522 -0.17
  134.0601 C8H8NO+ 1 134.06 0.17
  144.0557 C8H6N3+ 1 144.0556 0.21
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  63.0227 18476 19
  65.0384 671083.1 707
  66.0462 30871.7 32
  67.0414 5934 6
  75.0228 10327.5 10
  77.0385 173407.9 182
  78.0465 6565.3 6
  79.0542 122337.2 128
  80.0495 30892 32
  81.0332 5080.8 5
  81.0699 18322.1 19
  89.0386 37085 39
  90.0464 52083.7 54
  91.0542 947555.9 999
  92.0495 41460.5 43
  93.0335 9127 9
  93.0572 21318 22
  94.0413 124828.4 131
  95.0491 40023.5 42
  103.0542 13562.8 14
  105.0447 149188 157
  106.0651 84026.5 88
  107.0491 305096.2 321
  108.0569 9679.1 10
  116.0494 20714.7 21
  117.0573 75225 79
  118.0411 5865.9 6
  118.0651 52457.1 55
  120.0444 39828.8 41
  121.0398 8920.5 9
  133.0522 18453.7 19
  134.0601 105439.6 111
  144.0557 14807.3 15
//