ACCESSION: MSBNK-Athens_Univ-AU240802
RECORD_TITLE: Lauric isopropanolamide; LC-ESI-QTOF; MS2; CE: 20 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 2408

CH$NAME: Lauric isopropanolamide
CH$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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.095 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$FOCUSED_ION: BASE_PEAK 332.3311
MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428
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$SPLASH: splash10-0006-0190000000-3e7559ab34961a9eece0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.1161 C9H15+ 1 123.1168 -6.27
  165.1628 C12H21+ 1 165.1638 -5.96
  183.1728 C12H23O+ 1 183.1743 -8.46
  184.1772 C11[13]CH23O+ 1 184.1782 -5.75
  200.2015 C12H26NO+ 1 200.2009 2.89
  240.2314 C15H30NO+ 1 240.2322 -3.15
  241.2152 C15H29O2+ 1 241.2162 -4.15
  241.2342 C14[13]CH30NO+ 1 241.2361 -7.83
  242.2191 C14[13]CH29O2+ 1 242.2201 -4.22
  242.2363 C13[13]C2H30NO+ 1 242.2394 -12.92
  258.2415 C15H32NO2+ 1 258.2428 -4.67
  259.2457 C14[13]CH32NO2+ 1 259.2467 -3.52
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  123.1161 1088 11
  165.1628 1812 19
  183.1728 13104 143
  184.1772 1728 18
  200.2015 1044 11
  240.2314 90956 999
  241.2152 13848 152
  241.2342 14164 155
  242.2191 2640 28
  242.2363 1768 19
  258.2415 12348 135
  259.2457 2116 23
//