ACCESSION: MSBNK-HBM4EU-HB000920
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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 0.617 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$SPLASH: splash10-03dr-1900000000-34e418b85bdcba36b46a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.12
  81.0699 C6H9+ 1 81.0699 0.18
  91.0543 C7H7+ 1 91.0542 0.3
  93.07 C7H9+ 1 93.0699 1.23
  109.0648 C7H9O+ 1 109.0648 0.17
  118.0651 C8H8N+ 1 118.0651 -0.27
  119.0492 C8H7O+ 1 119.0491 0.17
  119.086 C9H11+ 1 119.0855 4.07
  121.0648 C8H9O+ 1 121.0648 0.36
  134.0603 C8H8NO+ 1 134.06 2.01
  135.0679 C8H9NO+ 1 135.0679 0.18
  136.0757 C8H10NO+ 1 136.0757 0.28
  147.081 C10H11O+ 1 147.0804 3.53
  164.107 C10H14NO+ 1 164.107 0.36
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0492 8189.1 43
  81.0699 3136.1 16
  91.0543 72435.2 383
  93.07 4406.2 23
  109.0648 40605.1 214
  118.0651 6552.7 34
  119.0492 24086.9 127
  119.086 2131.5 11
  121.0648 23689.8 125
  134.0603 4896 25
  135.0679 79359.1 419
  136.0757 36945.2 195
  147.081 1222.9 6
  164.107 188795.3 999
//