MassBank Record: SM876601



 Lauric isopropanolamide; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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$LINK: CHEMSPIDER 8078903
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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 //