MassBank Record: MSBNK-UFZ-WANA405525AF82PH
ACCESSION: MSBNK-UFZ-WANA405525AF82PH
RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 90%; 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 90 % (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-9700000000-087b5eaf23f79dc93f01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.065 C3H8N+ 1 58.0651 -2.93
62.0599 C2H8NO+ 1 62.06 -2.38
67.0541 C5H7+ 1 67.0542 -1.45
69.0698 C5H9+ 1 69.0699 -0.97
70.0649 C4H8N+ 1 70.0651 -2.71
72.0443 C3H6NO+ 1 72.0444 -1.27
79.0543 C6H7+ 1 79.0542 1.48
81.0699 C6H9+ 1 81.0699 0.44
83.0856 C6H11+ 1 83.0855 0.54
84.0808 C5H10N+ 1 84.0808 0.57
85.0648 C5H9O+ 1 85.0648 0.28
88.0757 C4H10NO+ 1 88.0757 0.37
95.0855 C7H11+ 1 95.0855 -0.02
102.0914 C5H12NO+ 1 102.0913 0.58
123.1169 C9H15+ 1 123.1168 0.98
128.1073 C7H14NO+ 1 128.107 2.04
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
58.065 24337.4 53
62.0599 129954.8 285
67.0541 20822.3 45
69.0698 1760.4 3
70.0649 2376.8 5
72.0443 2554.4 5
79.0543 4054.9 8
81.0699 48644.4 106
83.0856 7897.6 17
84.0808 129183.7 283
85.0648 162745.1 357
88.0757 5098.9 11
95.0855 6221.9 13
102.0914 454454.7 999
123.1169 9793.9 21
128.1073 2443.9 5
//