ACCESSION: MSBNK-Athens_Univ-AU252106
RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-QTOF; MS2; CE: Ramp 18.1-27.1 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2521
CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine
CH$NAME: 1-Piperidineethanol, 4-hydroxy-2,2,6,6-tetramethyl-
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: 201.1728790
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: PUBCHEM
CID:104301
CH$LINK: INCHIKEY
STEYNUVPFMIUOY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
94161
CH$LINK: COMPTOX
DTXSID4068795
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 18.1-27.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.354 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 202.1799
MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0udi-9760000000-adca33f6e6ff7c9a26c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0537 C4H7+ 1 55.0542 -8.69
57.0694 C4H9+ 1 57.0699 -8.82
58.0645 C3H8N+ 1 58.0651 -10.98
59.0487 C3H7O+ 1 59.0491 -7.93
60.0441 C2H6NO+ 1 60.0444 -5.37
62.0596 C2H8NO+ 1 62.06 -7.68
63.0629 C[13]CH8NO+ 1 63.0639 -17.32
67.0538 C5H7+ 1 67.0542 -6.98
72.0438 C3H6NO+ 1 72.0444 -8.26
81.0696 C6H9+ 1 81.0699 -3.63
83.0853 C6H11+ 1 83.0855 -2.48
84.0808 C5H10N+ 1 84.0808 0.42
85.0648 C5H9O+ 1 85.0648 0.6
86.0679 C4[13]CH9O+ 1 86.0687 -9.25
88.0757 C4H10NO+ 1 88.0757 -0.07
95.086 C7H11+ 1 95.0855 5.16
102.0925 C5H12NO+ 1 102.0913 10.92
103.0957 C4[13]CH12NO+ 1 103.0952 4.25
123.1168 C9H15+ 1 123.1168 -0.36
128.1065 C7H14NO+ 1 128.107 -3.93
146.1166 C7H16NO2+ 1 146.1176 -6.5
202.1798 C11H24NO2+ 1 202.1802 -1.78
203.1833 C10[13]CH24NO2+ 1 203.1841 -3.92
204.185 C9[13]C2H24NO2+ 1 204.1874 -11.77
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
55.0537 3800 8
57.0694 27600 65
58.0645 8520 20
59.0487 6996 16
60.0441 3000 7
62.0596 315060 745
63.0629 5088 12
67.0538 8232 19
72.0438 2744 6
81.0696 22652 53
83.0853 9368 22
84.0808 31576 74
85.0648 92264 218
86.0679 3872 9
88.0757 6564 15
95.086 2192 5
102.0925 422036 999
103.0957 12192 28
123.1168 16824 39
128.1065 3836 9
146.1166 12068 28
202.1798 340060 804
203.1833 44936 106
204.185 2844 6
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