ACCESSION: MSBNK-Antwerp_Univ-METOX_N109006_F638
RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1265
AC$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 201200
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$SPLASH: splash10-0f89-2093000000-7fd275ad4730e65f7544
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 0.11
  71.0482 C4H7O+ 1 71.0491 -12.82
  71.0856 C5H11+ 1 71.0855 1.06
  81.07 C6H9+ 1 81.0699 1.08
  83.0859 C6H11+ 1 83.0855 4.08
  95.0848 C7H11+ 1 95.0855 -7.49
  97.1009 C7H13+ 1 97.1012 -2.49
  109.1019 C8H13+ 1 109.1012 6.45
  111.1169 C8H15+ 1 111.1168 0.45
  123.1159 C9H15+ 1 123.1168 -7.62
  124.1149 C8H14N+ 1 124.1121 22.85
  179.182 C13H23+ 1 179.1794 14.15
  184.2056 C12H26N+ 1 184.206 -1.93
  240.2698 C16H34N+ 1 240.2686 5.12
  249.2545 C18H33+ 1 249.2577 -12.81
  254.2842 C17H36N+ 1 254.2842 -0.1
  255.287 C17H37N+ 1 255.2921 -19.79
  266.2837 C18H36N+ 1 266.2842 -1.95
  267.2886 C18H37N+ 1 267.2921 -12.85
  284.2953 C18H38NO+ 1 284.2948 1.92
  285.2977 C18H39NO+ 1 285.3026 -17.27
  302.3056 C18H40NO2+ 1 302.3054 0.95
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  70.0651 394 16
  71.0482 356.4 15
  71.0856 856.7 36
  81.07 1661.3 71
  83.0859 1066 45
  95.0848 2470.8 106
  97.1009 855.2 36
  109.1019 1561.5 67
  111.1169 501.4 21
  123.1159 428.8 18
  124.1149 71 3
  179.182 143.4 6
  184.2056 142 6
  240.2698 726.6 31
  249.2545 64.4 2
  254.2842 4013.6 172
  255.287 930.1 39
  266.2837 2844.9 122
  267.2886 293.8 12
  284.2953 23235.4 999
  285.2977 941 40
  302.3056 12571.2 540
//