ACCESSION: MSBNK-UFZ-WANA0334155BE0PH
RECORD_TITLE: Lauric isopropanolamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Lauric isopropanolamide
CH$NAME: N-(2-hydroxypropyl)dodecanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₃₁NO₂
CH$EXACT_MASS: 257.235479232
CH$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$LINK: CHEBI 182549
CH$LINK: PUBCHEM CID:9903249
CH$LINK: INCHIKEY MMBILEWCGWTAOV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8078903
CH$LINK: COMPTOX DTXSID00861815

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.059 min

MS$FOCUSED_ION: BASE_PEAK 258.2432
MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4135617.25
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 3.11.2

PK$SPLASH: splash10-004i-9000000000-8ac4749ba303895c727b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.73
  69.0696 C5H9+ 1 69.0699 -3.61
  71.0853 C5H11+ 1 71.0855 -3.3
  76.0755 C3H10NO+ 1 76.0757 -2.64
  81.0697 C6H9+ 1 81.0699 -1.96
  83.0855 C6H11+ 1 83.0855 -0.78
  85.101 C6H13+ 1 85.1012 -1.91
  95.0854 C7H11+ 1 95.0855 -1.46
  97.101 C7H13+ 1 97.1012 -1.93
  109.101 C8H13+ 1 109.1012 -1.48
  123.1166 C9H15+ 1 123.1168 -1.82
  240.2321 C15H30NO+ 1 240.2322 -0.38
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  67.054 196981.4 46
  69.0696 59317.3 13
  71.0853 727072.5 171
  76.0755 4246462.5 999
  81.0697 224164.8 52
  83.0855 113121.3 26
  85.101 282060 66
  95.0854 631326.9 148
  97.101 47388.4 11
  109.101 220958.1 51
  123.1166 26481.6 6
  240.2321 120521.5 28
//