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MassBank Record: MSBNK-HBM4EU-HB000958

Etilefrine; LC-ESI-ITFT; MS2; CE: 175%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-HBM4EU-HB000958
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 175%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 175% (nominal)
AC$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 0.605 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$SPLASH: splash10-066u-9200000000-fb37e78eb32f3f1b4fa6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0383 C4H5+ 1 53.0386 -4.74
  65.0384 C5H5+ 1 65.0386 -3.02
  66.0461 C5H6+ 1 66.0464 -4.25
  75.0228 C6H3+ 1 75.0229 -1.61
  77.0385 C6H5+ 1 77.0386 -1.33
  79.0542 C6H7+ 1 79.0542 -0.89
  89.0384 C7H5+ 1 89.0386 -1.5
  90.0464 C7H6+ 1 90.0464 0.31
  91.0542 C7H7+ 1 91.0542 -0.28
  92.0491 C6H6N+ 1 92.0495 -4.22
  94.0413 C6H6O+ 1 94.0413 -0.5
  95.049 C6H7O+ 1 95.0491 -1.38
  105.0447 C6H5N2+ 1 105.0447 -0.48
  106.0651 C7H8N+ 1 106.0651 -0.7
  107.0491 C7H7O+ 1 107.0491 0.02
  116.0489 C8H6N+ 1 116.0495 -4.69
  117.0571 C8H7N+ 1 117.0573 -1.45
  118.0651 C8H8N+ 1 118.0651 -0.46
  120.0443 C7H6NO+ 1 120.0444 -1.01
  134.0598 C8H8NO+ 1 134.06 -1.53
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0383 1369.3 30
  65.0384 45400.5 999
  66.0461 1799.3 39
  75.0228 1312.8 28
  77.0385 12259.1 269
  79.0542 7566.2 166
  89.0384 4045.4 89
  90.0464 3070.3 67
  91.0542 38386.1 844
  92.0491 2409.5 53
  94.0413 6564.3 144
  95.049 2483.2 54
  105.0447 12498.5 275
  106.0651 3516.5 77
  107.0491 13418.9 295
  116.0489 1466.7 32
  117.0571 3427.4 75
  118.0651 1815.5 39
  120.0443 1536.9 33
  134.0598 1598.2 35
//

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