ACCESSION: MSBNK-UFZ-WANA033425AF82PH
RECORD_TITLE: Lauric isopropanolamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 13.132 min

MS$FOCUSED_ION: BASE_PEAK 258.2433
MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 54071488
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$SPLASH: splash10-004i-9000000000-0355c9980cd1d8f96a30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.61
  69.0696 C5H9+ 1 69.0699 -3.84
  71.0853 C5H11+ 1 71.0855 -3.21
  76.0755 C3H10NO+ 1 76.0757 -2.37
  81.0697 C6H9+ 1 81.0699 -2.38
  83.0854 C6H11+ 1 83.0855 -1.75
  85.1011 C6H13+ 1 85.1012 -1.17
  95.0854 C7H11+ 1 95.0855 -1.14
  109.1009 C8H13+ 1 109.1012 -2.33
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  67.054 109535.5 281
  69.0696 18811.7 48
  71.0853 113298.6 291
  76.0755 388863.9 999
  81.0697 71531.8 183
  83.0854 9964.7 25
  85.1011 10273 26
  95.0854 118030.7 303
  109.1009 17043.5 43
//