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MSBNK-CASMI_2016-SM876702.txt
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ACCESSION: MSBNK-CASMI_2016-SM876702
RECORD_TITLE: Lauryl diethanolamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8767
CH$NAME: Lauryl diethanolamide
CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H33NO3
CH$EXACT_MASS: 287.24604
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.948 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 288.253
MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-052r-7960000000-cbf84658f45c669979de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 3.81
57.0701 C4H9+ 1 57.0699 3.08
67.0543 C5H7+ 1 67.0542 0.95
68.0495 C4H6N+ 1 68.0495 0.82
69.07 C5H9+ 1 69.0699 1.5
70.0652 C4H8N+ 1 70.0651 0.84
71.0856 C5H11+ 1 71.0855 0.86
73.0284 C3H5O2+ 1 73.0284 0.51
81.0699 C6H9+ 1 81.0699 -0.01
83.0855 C6H11+ 1 83.0855 -0.13
85.1012 C6H13+ 1 85.1012 -0.05
88.0757 C4H10NO+ 1 88.0757 -0.03
95.0855 C7H11+ 1 95.0855 -0.05
97.1012 C7H13+ 1 97.1012 0.41
106.0862 C4H12NO2+ 1 106.0863 -0.1
109.1011 C8H13+ 1 109.1012 -0.7
123.1167 C9H15+ 1 123.1168 -1.37
183.1743 C12H23O+ 1 183.1743 -0.17
226.2162 C14H28NO+ 1 226.2165 -1.3
227.2005 C14H27O2+ 1 227.2006 -0.3
270.2427 C16H32NO2+ 1 270.2428 -0.1
288.2533 C16H34NO3+ 1 288.2533 0.05
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
55.0544 326087.3 2
57.0701 6202333.5 43
67.0543 1419384.6 9
68.0495 395303.4 2
69.07 376957.6 2
70.0652 22178336 154
71.0856 3913844.5 27
73.0284 357800.5 2
81.0699 1621048.8 11
83.0855 1020201.9 7
85.1012 1876334.8 13
88.0757 80336192 558
95.0855 3434200.5 23
97.1012 589375 4
106.0862 143572192 999
109.1011 1504761 10
123.1167 266964.5 1
183.1743 316606.1 2
226.2162 436852.8 3
227.2005 27861010 193
270.2427 5429833 37
288.2533 67618416 470
//