ACCESSION: MSBNK-UFZ-WANA033411C9CFPH
RECORD_TITLE: Lauric isopropanolamide; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-004i-9020000000-831cb427d5a4baa5ad7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -3.27
  69.0697 C5H9+ 1 69.0699 -1.96
  71.0853 C5H11+ 1 71.0855 -2.87
  76.0755 C3H10NO+ 1 76.0757 -2.24
  81.0697 C6H9+ 1 81.0699 -1.59
  83.0854 C6H11+ 1 83.0855 -1.24
  85.1011 C6H13+ 1 85.1012 -1.46
  95.0854 C7H11+ 1 95.0855 -1.14
  97.1011 C7H13+ 1 97.1012 -0.67
  109.101 C8H13+ 1 109.1012 -1.2
  123.1167 C9H15+ 1 123.1168 -1.2
  165.1636 C12H21+ 1 165.1638 -1.15
  183.1743 C12H23O+ 1 183.1743 -0.49
  240.232 C15H30NO+ 1 240.2322 -0.7
  241.216 C15H29O2+ 1 241.2162 -0.85
  258.2423 C15H32NO2+ 1 258.2428 -1.73
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.054 6996.7 15
  69.0697 1261 2
  71.0853 21982.5 49
  76.0755 442808.4 999
  81.0697 9872 22
  83.0854 10207 23
  85.1011 15835.2 35
  95.0854 36538 82
  97.1011 4204.5 9
  109.101 22591.9 50
  123.1167 5132.5 11
  165.1636 1699.2 3
  183.1743 4094.5 9
  240.232 131992.3 297
  241.216 17356.8 39
  258.2423 6840.6 15
//