ACCESSION: MSBNK-CASMI_2016-SM876601
RECORD_TITLE: Lauric isopropanolamide; 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 8766
CH$NAME: Lauric isopropanolamide
CH$NAME: N-(2-hydroxypropyl)dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H31NO2
CH$EXACT_MASS: 257.23548
CH$SMILES: CCCCCCCCCCCC(=O)NCC(C)O
CH$IUPAC: InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18)
CH$LINK: CAS
142-54-1
CH$LINK: PUBCHEM
CID:9903249
CH$LINK: INCHIKEY
MMBILEWCGWTAOV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8078903
CH$LINK: COMPTOX
DTXSID00861815
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 13.251 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 258.2425
MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428
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$SPLASH: splash10-0a6r-9020000000-ea13fb0f249b3bc2f1f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0544 C4H7+ 1 55.0542 3.88
57.07 C4H9+ 1 57.0699 2.88
58.0653 C3H8N+ 1 58.0651 2.63
59.0493 C3H7O+ 1 59.0491 2.38
67.0543 C5H7+ 1 67.0542 0.84
69.0699 C5H9+ 1 69.0699 0.29
71.0856 C5H11+ 1 71.0855 0.65
76.0757 C3H10NO+ 1 76.0757 0.2
81.0699 C6H9+ 1 81.0699 -0.01
83.0855 C6H11+ 1 83.0855 -0.4
85.1012 C6H13+ 1 85.1012 -0.14
95.0855 C7H11+ 1 95.0855 -0.13
97.1012 C7H13+ 1 97.1012 0.26
109.1012 C8H13+ 1 109.1012 -0.21
123.1168 C9H15+ 1 123.1168 -0.5
165.1637 C12H21+ 1 165.1638 -0.26
183.1744 C12H23O+ 1 183.1743 0.49
240.2321 C15H30NO+ 1 240.2322 -0.27
241.2162 C15H29O2+ 1 241.2162 -0.09
258.2428 C15H32NO2+ 1 258.2428 0.12
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0544 509661.2 3
57.07 11527404 81
58.0653 117545624 831
59.0493 365232.1 2
67.0543 2246016 15
69.0699 740966.3 5
71.0856 7306884.5 51
76.0757 141254864 999
81.0699 2790309.2 19
83.0855 1485786.4 10
85.1012 4291677 30
95.0855 6987417 49
97.1012 625265.7 4
109.1012 3843417 27
123.1168 817652.2 5
165.1637 370337.9 2
183.1744 1549092.8 10
240.2321 24607316 174
241.2162 6788698.5 48
258.2428 58541636 414
//
