ACCESSION: MSBNK-HBM4EU-HB000940
RECORD_TITLE: Etilefrine; LC-ESI-ITFT; MS2; CE: 125%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 125% (nominal)
AC$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 0.618 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$SPLASH: splash10-0006-9400000000-a3625adb4c464851b88f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0384 C5H5+ 1 65.0386 -2.5
  77.0385 C6H5+ 1 77.0386 -0.51
  79.0542 C6H7+ 1 79.0542 -0.48
  81.07 C6H9+ 1 81.0699 1.49
  90.0466 C7H6+ 1 90.0464 1.91
  91.0543 C7H7+ 1 91.0542 0.35
  92.0492 C6H6N+ 1 92.0495 -3.04
  94.0413 C6H6O+ 1 94.0413 0.15
  95.0493 C6H7O+ 1 95.0491 1.67
  103.0541 C8H7+ 1 103.0542 -0.82
  104.0494 C7H6N+ 1 104.0495 -0.56
  105.0449 C6H5N2+ 1 105.0447 1.22
  106.0651 C7H8N+ 1 106.0651 0.19
  107.0491 C7H7O+ 1 107.0491 0.05
  108.0571 C7H8O+ 1 108.057 0.86
  109.0648 C7H9O+ 1 109.0648 0.4
  117.0572 C8H7N+ 1 117.0573 -0.7
  118.0651 C8H8N+ 1 118.0651 0.16
  119.0494 C8H7O+ 1 119.0491 2.02
  120.0445 C7H6NO+ 1 120.0444 0.89
  134.0601 C8H8NO+ 1 134.06 0.63
  135.0679 C8H9NO+ 1 135.0679 -0.04
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  65.0384 19361.2 141
  77.0385 7320.1 53
  79.0542 7154.8 52
  81.07 4429 32
  90.0466 1240.3 9
  91.0543 136597.1 999
  92.0492 1550.7 11
  94.0413 8773.9 64
  95.0493 1936.4 14
  103.0541 3633.4 26
  104.0494 1526.3 11
  105.0449 6309.2 46
  106.0651 6551.4 47
  107.0491 23529 172
  108.0571 3537 25
  109.0648 3785.6 27
  117.0572 5153 37
  118.0651 8818.5 64
  119.0494 2321.5 16
  120.0445 7688.6 56
  134.0601 22043.1 161
  135.0679 4606.9 33
//