ACCESSION: MSBNK-Athens_Univ-AU284606
RECORD_TITLE: Lauryl diethanolamide; LC-ESI-QTOF; MS2; CE: Ramp 21.2-31.8 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 2846
CH$NAME: Lauryl diethanolamide
CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H33NO3
CH$EXACT_MASS: 287.2460439
CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO
CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3
CH$LINK: CAS
120-40-1
CH$LINK: PUBCHEM
CID:8430
CH$LINK: INCHIKEY
AOMUHOFOVNGZAN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8123
CH$LINK: COMPTOX
DTXSID5025491
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.2-31.8 eV
AC$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 11.719 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$FOCUSED_ION: BASE_PEAK 288.2534
MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533
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: splash10-05dr-9370000000-02f4c7c1d63b3ede9f14
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0538 C4H7+ 1 55.0542 -7.78
57.0693 C4H9+ 1 57.0699 -10.62
58.0734 C3[13]CH9+ 1 58.0738 -6.45
60.0436 C2H6NO+ 1 60.0444 -12.39
62.0592 C2H8NO+ 1 62.06 -13.92
67.0535 C5H7+ 1 67.0542 -11.43
68.0486 C4H6N+ 1 68.0495 -12.62
69.0692 C5H9+ 1 69.0699 -9.23
70.0646 C4H8N+ 1 70.0651 -8.08
71.0684 C3[13]CH8N+ 1 71.069 -8.21
71.0849 C5H11+ 1 71.0855 -9.37
72.0884 C4[13]CH11+ 1 72.0894 -14.53
73.0284 C3H5O2+ 1 73.0284 0.01
81.0699 C6H9+ 1 81.0699 -0.22
83.0853 C6H11+ 1 83.0855 -2.71
85.101 C6H13+ 1 85.1012 -1.5
88.0758 C4H10NO+ 1 88.0757 1.48
89.079 C3[13]CH10NO+ 1 89.0796 -7.04
95.0857 C7H11+ 1 95.0855 2.17
97.1015 C7H13+ 1 97.1012 3.07
106.0881 C4H12NO2+ 1 106.0863 17.32
107.091 C3[13]CH12NO2+ 1 107.0902 7.77
109.1012 C8H13+ 1 109.1012 0.12
123.1158 C9H15+ 1 123.1168 -8.13
165.1628 C12H21+ 1 165.1638 -6.19
183.1723 C12H23O+ 1 183.1743 -10.88
184.1765 C11[13]CH23O+ 1 184.1782 -9.47
226.2152 C14H28NO+ 1 226.2165 -6
227.2 C14H27O2+ 1 227.2006 -2.37
228.203 C13[13]CH27O2+ 1 228.2045 -6.46
229.2051 C13H27NO2+ 1 229.2036 6.43
230.248 C14H32NO+ 1 230.2478 0.7
270.2421 C16H32NO2+ 1 270.2428 -2.61
271.2447 C15[13]CH32NO2+ 1 271.2467 -7.22
288.2528 C16H34NO3+ 1 288.2533 -1.83
289.2567 C15[13]CH34NO3+ 1 289.2572 -1.72
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
55.0538 1420 20
57.0693 14992 217
58.0734 648 9
60.0436 476 6
62.0592 636 9
67.0535 2424 35
68.0486 440 6
69.0692 952 13
70.0646 22344 323
71.0684 888 12
71.0849 8496 123
72.0884 348 5
73.0284 488 7
81.0699 2032 29
83.0853 1264 18
85.101 3100 44
88.0758 66200 958
89.079 2760 39
95.0857 3392 49
97.1015 680 9
106.0881 38192 553
107.091 2588 37
109.1012 1064 15
123.1158 460 6
165.1628 468 6
183.1723 2332 33
184.1765 408 5
226.2152 2088 30
227.2 68976 999
228.203 10632 153
229.2051 1196 17
230.248 532 7
270.2421 16288 235
271.2447 3300 47
288.2528 9572 138
289.2567 2160 31
//
