ACCESSION: MSBNK-UFZ-WANA405511C9CFPH
RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine
CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₂₃NO₂
CH$EXACT_MASS: 201.172878976
CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO
CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3
CH$LINK: CAS 52722-86-8
CH$LINK: CHEBI 182655
CH$LINK: PUBCHEM CID:104301
CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 94161
CH$LINK: COMPTOX DTXSID4068795

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215
AC$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 0.541 min

MS$FOCUSED_ION: BASE_PEAK 202.1801
MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 10806786
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 3.11.2

PK$SPLASH: splash10-0udi-0390000000-e35a85076fe53fb52740
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0697 C6H9+ 1 81.0699 -1.68
  83.0853 C6H11+ 1 83.0855 -2.16
  84.0806 C5H10N+ 1 84.0808 -2.09
  85.0646 C5H9O+ 1 85.0648 -2.44
  88.0756 C4H10NO+ 1 88.0757 -1.1
  102.0911 C5H12NO+ 1 102.0913 -2.16
  123.1166 C9H15+ 1 123.1168 -2.07
  128.1069 C7H14NO+ 1 128.107 -0.6
  146.1173 C7H16NO2+ 1 146.1176 -1.86
  184.1688 C11H22NO+ 1 184.1696 -4.43
  202.1798 C11H24NO2+ 1 202.1802 -1.84
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  81.0697 4560.6 2
  83.0853 5205.9 2
  84.0806 7500.1 4
  85.0646 28933.3 16
  88.0756 4192.1 2
  102.0911 565604.6 323
  123.1166 42309 24
  128.1069 2501.9 1
  146.1173 25185.1 14
  184.1688 2395.5 1
  202.1798 1748626.8 999
//