ACCESSION: MSBNK-UFZ-WANA4055155BE0PH
RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 60%; 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 60 % (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-4920000000-8ab78918a120fe8b7725
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.054 C4H7+ 1 55.0542 -4.85
58.065 C3H8N+ 1 58.0651 -2.51
59.049 C3H7O+ 1 59.0491 -2.53
62.0599 C2H8NO+ 1 62.06 -2.71
67.0541 C5H7+ 1 67.0542 -1.91
79.0539 C6H7+ 1 79.0542 -3.99
81.0699 C6H9+ 1 81.0699 0.01
83.0856 C6H11+ 1 83.0855 0.41
84.0808 C5H10N+ 1 84.0808 0.18
85.0648 C5H9O+ 1 85.0648 0.25
88.0758 C4H10NO+ 1 88.0757 0.98
90.0548 C3H8NO2+ 1 90.055 -1.75
95.0856 C7H11+ 1 95.0855 0.38
102.0914 C5H12NO+ 1 102.0913 0.31
123.1169 C9H15+ 1 123.1168 0.41
128.1071 C7H14NO+ 1 128.107 0.95
146.1176 C7H16NO2+ 1 146.1176 0.02
184.1698 C11H22NO+ 1 184.1696 1.2
202.1802 C11H24NO2+ 1 202.1802 0.42
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55.054 2832.6 3
58.065 2099.9 2
59.049 5650.1 7
62.0599 203853 264
67.0541 11141.5 14
79.0539 1495.7 1
81.0699 24424.4 31
83.0856 13859.5 17
84.0808 18547.3 24
85.0648 120892.3 156
88.0758 7957 10
90.0548 1765.5 2
95.0856 3354.2 4
102.0914 769610.8 999
123.1169 56325.1 73
128.1071 7365.9 9
146.1176 14048.2 18
184.1698 3248.8 4
202.1802 201027.6 260
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