ACCESSION: MSBNK-Antwerp_Univ-METOX_N109006_FB57
RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2022.04.07
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1090

CH$NAME: Sphinganine
CH$NAME: (2S,3R)-2-aminooctadecane-1,3-diol
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₈H₃₉NO₂
CH$EXACT_MASS: 301.2981
CH$SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO
CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1
CH$LINK: CAS 764-22-7
CH$LINK: CHEBI 16566
CH$LINK: KEGG C00836
CH$LINK: LIPIDMAPS LMSP01020001
CH$LINK: PUBCHEM CID:91486
CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N
CH$LINK: CHEMSPIDER 82609

AC$INSTRUMENT: Agilent 6560 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-539
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 302.3064
MS$FOCUSED_ION: PRECURSOR_M/Z 302.3054
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 17473
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 3.5.2.1

PK$SPLASH: splash10-00c0-9000000000-d5251a840ca3d0a36e1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0655 C4H8N+ 1 70.0651 5.12
  71.048 C4H7O+ 1 71.0491 -16.14
  71.0844 C5H11+ 1 71.0855 -16.05
  77.0383 C6H5+ 1 77.0386 -3.4
  79.0548 C6H7+ 1 79.0542 7.77
  81.069 C6H9+ 1 81.0699 -10.47
  92.9967 C5HO2+ 1 92.9971 -4.68
  95.0841 C7H11+ 1 95.0855 -15.33
  97.1003 C7H13+ 1 97.1012 -9.41
  241.2389 C15H31NO+ 1 241.24 -4.72
  254.2818 C17H36N+ 1 254.2842 -9.74
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  70.0655 984.5 999
  71.048 67.6 68
  71.0844 51.6 52
  77.0383 453 459
  79.0548 742.2 753
  81.069 605.4 614
  92.9967 173.6 176
  95.0841 375.6 381
  97.1003 178.1 180
  241.2389 48.1 48
  254.2818 55.2 56
//