ACCESSION: MSBNK-Athens_Univ-AU240857
RECORD_TITLE: Lauric isopropanolamide; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.29
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 2408

CH$NAME: Lauric isopropanolamide
CH$NAME: Dodecanamide, N-(2-hydroxypropyl)-
CH$NAME: N-(2-hydroxypropyl)dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₃₁NO₂
CH$EXACT_MASS: 257.2354792
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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 12.086 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 256.2272
MS$FOCUSED_ION: PRECURSOR_M/Z 256.2282
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0a4i-0090000000-a8e3008b876818b79430
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  198.188 C12H24NO- 1 198.1863 8.51
  212.1992 C13H26NO- 1 212.202 -12.92
  238.2166 C15H28NO- 1 238.2176 -4.16
  240.1953 C14H26NO2- 1 240.1969 -6.59
  254.2115 C15H28NO2- 1 254.2126 -4.21
  256.227 C15H30NO2- 1 256.2282 -4.53
  257.2317 C14[13]CH30NO2- 1 257.231 2.8
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  198.188 388 48
  212.1992 664 82
  238.2166 656 81
  240.1953 624 77
  254.2115 980 121
  256.227 8060 999
  257.2317 1740 215
//