ACCESSION: MSBNK-HBM4EU-HB000830
RECORD_TITLE: Ethambutol; LC-ESI-ITFT; MS2; CE: 95%; 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$NAME: Ethambutol
CH$NAME: 2-[2-(1-hydroxybutan-2-ylamino)ethylamino]butan-1-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₄N₂O₂
CH$EXACT_MASS: 204.1838
CH$SMILES: CCC(CO)NCCNC(CC)CO
CH$IUPAC: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3
CH$LINK: CAS 74-55-5
CH$LINK: CHEBI 94436
CH$LINK: PUBCHEM CID:3279
CH$LINK: INCHIKEY AEUTYOVWOVBAKS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3164

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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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 0.342 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 158.9749
MS$FOCUSED_ION: PRECURSOR_M/Z 205.1911
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$SPLASH: splash10-066r-9700000000-5bf4b39ad0f12789e910
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0383 C4H5+ 1 53.0386 -4.64
  55.054 C4H7+ 1 55.0542 -4.71
  56.0492 C3H6N+ 1 56.0495 -4.84
  62.0598 C2H8NO+ 1 62.06 -3.89
  69.0697 C5H9+ 1 69.0699 -3.06
  70.065 C4H8N+ 1 70.0651 -1.27
  72.0806 C4H10N+ 1 72.0808 -1.97
  73.0646 C4H9O+ 1 73.0648 -2.44
  74.0599 C3H8NO+ 1 74.06 -2.53
  90.0914 C4H12NO+ 1 90.0913 0.15
  98.0963 C6H12N+ 1 98.0964 -0.97
  116.1069 C6H14NO+ 1 116.107 -0.69
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0383 18067 19
  55.054 788583.1 849
  56.0492 91810.9 98
  62.0598 15742 16
  69.0697 12893.3 13
  70.065 22720.5 24
  72.0806 35821 38
  73.0646 6423.6 6
  74.0599 24433.5 26
  90.0914 7222.6 7
  98.0963 75125.5 80
  116.1069 926901.5 999
//