ACCESSION: MSBNK-HBM4EU-HB002119
RECORD_TITLE: Ethambutol; LC-ESI-QFT; MS2; CE: 50%; R=17500; [M+H]+
DATE: 2020.02.20
AUTHORS: Jean-Philippe Antignac, Yann Guitoon, LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2020 by LABERCA, Oniris, INRAE, UMR 1329, 44307, Nantes, France
PUBLICATION: Oberacher H, Sasse M, Antignac J-P, Guitton Y, Debrauwer L, Jamin EL, 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$INSTRUMENT: Q Exactive Thermo Fisher Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD 1.9 um 2.1 x 100 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 2.4 min, 75/25 at 4.5 min, 30/70 at 11 min, 0/100 at 14 min, 0/100 at 16.5 min, 95/5 at 19 min, 95/5 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.1% acetic acid

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

PK$SPLASH: splash10-014i-0900000000-df30ec2bae883f09fe87
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  53.0394 704216.1 2
  55.0551 6040209.7 14
  62.0609 5493411.7 13
  69.0706 1528140.2 3
  70.0659 2103001.5 5
  72.0815 3487755.2 8
  74.0608 4694043.2 11
  81.0707 1158931 3
  90.092 2758106.6 6
  98.097 12734209 29
  116.1074 438490720 999
  205.1911 498125.5 1
//