ACCESSION: MSBNK-HBM4EU-HB002689
RECORD_TITLE: Ethambutol; ESI-QTOF; MS2; CE: 50eV; R=15000; [M+H]+
DATE: 2020.02.20
AUTHORS: Herbert Oberacher, Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by Institute of Legal Medicine and Core Facility Metabolomics, Medical University of Innsbruck, Innsbruck, Austria
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: (2S,2'S)-2,2'-(Ethane-1,2-diyldiazanediyl)di(butan-1-ol)
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₂₄N₂O₂
CH$EXACT_MASS: 204.1838
CH$SMILES: CC[C@@H](CO)NCCN[C@@H](CC)CO
CH$IUPAC: InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
CH$LINK: CAS 74-55-5
CH$LINK: COMPTOX DTXSID8023006
CH$LINK: INCHIKEY AEUTYOVWOVBAKS-UWVGGRQHSA-N
CH$LINK: PUBCHEM CID:14052

AC$INSTRUMENT: TripleTOF 5600+SCIEX
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: FLOW_RATE 20 uL/min
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 205.1911
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0aor-9500000000-f0d9a458f7bef470d444
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0191 0.1 1
  51.0256 0.5 3
  53.0414 7.2 44
  54.8939 1.7 10
  55.0571 162.1 999
  56.0521 20.3 125
  56.1002 0.3 2
  56.1641 0.2 1
  57.0718 0.4 2
  57.0996 0.1 1
  62.0621 2.3 14
  63.9308 3.4 21
  65.0407 0.9 6
  66.0474 0.1 1
  67.0568 0.4 2
  68.0512 0.9 5
  69.0718 2.2 14
  70.067 3.7 23
  71.0867 0.2 1
  72.0825 4 25
  74.0618 3.1 19
  77.04 1.1 7
  78.0474 0.2 1
  79.0555 1.6 10
  81.0713 1.5 9
  82.0664 0.3 2
  83.0747 0.2 1
  84.0817 0.2 1
  85.0892 0.2 1
  86.0974 0.3 2
  90.0926 0.9 6
  91.0552 1.4 8
  93.0714 0.2 1
  95.0862 0.2 1
  96.0817 0.3 2
  98.0973 7.6 47
  102.0924 1.6 10
  105.0704 0.3 2
  116.1074 126.6 780
  117.1716 0.1 1
  119.0861 0.1 1
//