ACCESSION: MSBNK-UFZ-WANA4055213166PH
RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 0.552 min

MS$FOCUSED_ION: BASE_PEAK 202.1802
MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8971067
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$SPLASH: splash10-0udi-3900000000-4c9d5f77149f799c9dd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.18
  70.0651 C4H8N+ 1 70.0651 -0.65
  72.0442 C3H6NO+ 1 72.0444 -2.65
  81.0697 C6H9+ 1 81.0699 -2.48
  83.0854 C6H11+ 1 83.0855 -1.94
  84.0806 C5H10N+ 1 84.0808 -2.24
  85.0646 C5H9O+ 1 85.0648 -2.5
  88.0755 C4H10NO+ 1 88.0757 -2.31
  95.0853 C7H11+ 1 95.0855 -1.94
  102.0911 C5H12NO+ 1 102.0913 -2.33
  123.1166 C9H15+ 1 123.1168 -2.12
  128.1067 C7H14NO+ 1 128.107 -1.89
  146.1172 C7H16NO2+ 1 146.1176 -2.47
  184.1692 C11H22NO+ 1 184.1696 -2.03
  202.1798 C11H24NO2+ 1 202.1802 -1.86
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0539 21535.9 21
  70.0651 1363.6 1
  72.0442 3925.1 3
  81.0697 58798.6 58
  83.0854 20823.8 20
  84.0806 58319 57
  85.0646 215071.7 212
  88.0755 11629.4 11
  95.0853 8182.5 8
  102.0911 1009244.4 999
  123.1166 68610.9 67
  128.1067 10664.5 10
  146.1172 8731.8 8
  184.1692 2501.4 2
  202.1798 73574.4 72
//