ACCESSION: MSBNK-Athens_Univ-AU258706
RECORD_TITLE: Dodemorph; LC-ESI-QTOF; MS2; CE: Ramp 21.0-31.4 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2587
CH$NAME: Dodemorph
CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H35NO
CH$EXACT_MASS: 281.2718647
CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1
CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3
CH$LINK: CAS
1593-77-7
CH$LINK: CHEBI
81960
CH$LINK: KEGG
C18786
CH$LINK: PUBCHEM
CID:61899
CH$LINK: INCHIKEY
JMXKCYUTURMERF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
55760
CH$LINK: COMPTOX
DTXSID5041019
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.0-31.4 eV
AC$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 8.779 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$FOCUSED_ION: BASE_PEAK 282.2788
MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791
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: splash10-00lr-7490000000-83556423a7ecdbe8d166
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0538 C4H7+ 1 55.0542 -7.27
56.0487 C3H6N+ 1 56.0495 -13.39
57.0694 C4H9+ 1 57.0699 -8.05
69.0694 C5H9+ 1 69.0699 -7.41
70.0649 C4H8N+ 1 70.0651 -3.66
70.0724 C4[13]CH9+ 1 70.0738 -19.6
71.085 C5H11+ 1 71.0855 -7.19
81.0694 C6H9+ 1 81.0699 -6.29
83.0855 C6H11+ 1 83.0855 -0.7
84.0887 C5[13]CH11+ 1 84.0894 -8.41
85.1008 C6H13+ 1 85.1012 -4.75
97.1016 C7H13+ 1 97.1012 4.78
98.0972 C6H12N+ 1 98.0964 7.49
99.1005 C5[13]CH12N+ 1 99.1003 1.46
111.1182 C8H15+ 1 111.1168 12.43
116.1082 C6H14NO+ 1 116.107 10.38
117.1102 C5[13]CH14NO+ 1 117.1109 -5.88
160.111 C11H14N+ 1 160.1121 -6.53
192.1375 C12H18NO+ 1 192.1383 -4.24
282.2789 C18H36NO+ 1 282.2791 -0.7
283.2823 C17[13]CH36NO+ 1 283.283 -2.59
284.2855 C16[13]C2H36NO+ 1 284.2864 -3.18
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0538 45724 100
56.0487 3964 8
57.0694 8724 19
69.0694 75616 165
70.0649 5376 11
70.0724 3856 8
71.085 5360 11
81.0694 6352 13
83.0855 55188 120
84.0887 2448 5
85.1008 5220 11
97.1016 38680 84
98.0972 174680 382
99.1005 8872 19
111.1182 7376 16
116.1082 264908 579
117.1102 17100 37
160.111 5464 11
192.1375 6264 13
282.2789 456460 999
283.2823 98500 215
284.2855 9436 20
//