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MassBank Record: MSBNK-HBM4EU-HB000955

Etilefrine; LC-ESI-ITFT; MS2; CE: 180%; R=15000; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB000955
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180% (nominal)
AC$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$SPLASH: splash10-066u-9200000000-e94a322edeac87be1d41
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0176 C3H3O+ 1 55.0178 -4.25
  63.0227 C5H3+ 1 63.0229 -3.17
  65.0384 C5H5+ 1 65.0386 -2.43
  66.0463 C5H6+ 1 66.0464 -2.25
  67.0415 C4H5N+ 1 67.0417 -2.84
  75.0229 C6H3+ 1 75.0229 -0.59
  77.0386 C6H5+ 1 77.0386 -0.07
  78.0466 C6H6+ 1 78.0464 2.52
  79.0542 C6H7+ 1 79.0542 -0.37
  80.0495 C5H6N+ 1 80.0495 -0.11
  81.0336 C5H5O+ 1 81.0335 1.02
  89.0387 C7H5+ 1 89.0386 0.93
  90.0464 C7H6+ 1 90.0464 -0.18
  91.0543 C7H7+ 1 91.0542 0.33
  92.0495 C6H6N+ 1 92.0495 0.19
  93.0332 C6H5O+ 1 93.0335 -2.95
  93.0572 C6H7N+ 1 93.0573 -0.8
  94.0414 C6H6O+ 1 94.0413 0.4
  95.0491 C6H7O+ 1 95.0491 0.08
  105.0448 C6H5N2+ 1 105.0447 0.29
  106.0651 C7H8N+ 1 106.0651 -0.09
  107.0492 C7H7O+ 1 107.0491 0.14
  116.0494 C8H6N+ 1 116.0495 -0.75
  117.0574 C8H7N+ 1 117.0573 0.71
  118.0416 C8H6O+ 1 118.0413 2.2
  118.0652 C8H8N+ 1 118.0651 0.27
  120.0447 C7H6NO+ 1 120.0444 2.22
  133.0523 C8H7NO+ 1 133.0522 0.63
  134.06 C8H8NO+ 1 134.06 0.06
  144.0554 C8H6N3+ 1 144.0556 -1.27
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  55.0176 5160 20
  63.0227 11741.8 47
  65.0384 247897.3 999
  66.0463 15022.7 60
  67.0415 2775.1 11
  75.0229 7372 29
  77.0386 64649.6 260
  78.0466 3659.4 14
  79.0542 37998.8 153
  80.0495 8973.1 36
  81.0336 2514.9 10
  89.0387 21823.9 87
  90.0464 19273 77
  91.0543 184014.5 741
  92.0495 10572.3 42
  93.0332 2304.4 9
  93.0572 3371.9 13
  94.0414 32035.6 129
  95.0491 13782.1 55
  105.0448 61753.9 248
  106.0651 14720.2 59
  107.0492 68206 274
  116.0494 5488.7 22
  117.0574 17335 69
  118.0416 1908.9 7
  118.0652 7061.4 28
  120.0447 4139.2 16
  133.0523 6831.7 27
  134.06 10302.3 41
  144.0554 2381.2 9
//

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