ACCESSION: MSBNK-Antwerp_Univ-METOX_N109006_EF88
RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1120
AC$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$FOCUSED_ION: BASE_PEAK 302.3067
MS$FOCUSED_ION: PRECURSOR_M/Z 302.3054
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 83808
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$SPLASH: splash10-0f8a-9170000000-93b3b131d2041a819f96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0651 C4H8N+ 1 70.0651 -1.06
  71.0497 C4H7O+ 1 71.0491 7.5
  71.0866 C5H11+ 1 71.0855 14.72
  79.0544 C6H7+ 1 79.0542 2.56
  81.0699 C6H9+ 1 81.0699 -0.23
  83.0854 C6H11+ 1 83.0855 -1.62
  85.1002 C6H13+ 1 85.1012 -11.21
  88.0763 C4H10NO+ 1 88.0757 7.18
  93.0685 C7H9+ 1 93.0699 -14.8
  95.0856 C7H11+ 1 95.0855 0.75
  97.1019 C7H13+ 1 97.1012 6.95
  107.0867 C8H11+ 1 107.0855 10.61
  109.1005 C8H13+ 1 109.1012 -6.43
  111.1164 C8H15+ 1 111.1168 -3.94
  123.1155 C9H15+ 1 123.1168 -10.5
  151.1511 C11H19+ 1 151.1481 19.52
  170.1893 C11H24N+ 1 170.1903 -6.29
  212.2325 C14H30N+ 1 212.2373 -22.4
  226.2546 C15H32N+ 1 226.2529 7.6
  238.131 C17H18O+ 1 238.1352 -17.75
  240.2683 C16H34N+ 1 240.2686 -1.07
  254.285 C17H36N+ 1 254.2842 3.13
  255.2885 C17H37N+ 1 255.2921 -13.78
  266.284 C18H36N+ 1 266.2842 -0.78
  284.2956 C18H38NO+ 1 284.2948 2.89
  285.2977 C18H39NO+ 1 285.3026 -17.35
  302.3035 C18H40NO2+ 1 302.3054 -6.2
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  70.0651 481.3 113
  71.0497 722.8 169
  71.0866 854.7 200
  79.0544 183.5 43
  81.0699 2668.4 626
  83.0854 1437.9 337
  85.1002 367 86
  88.0763 51.1 12
  93.0685 101.2 23
  95.0856 3413.4 801
  97.1019 1598.9 375
  107.0867 170.7 40
  109.1005 1074.1 252
  111.1164 94.3 22
  123.1155 365.6 85
  151.1511 139.5 32
  170.1893 108.3 25
  212.2325 136.6 32
  226.2546 25.1 5
  238.131 89.8 21
  240.2683 395.1 92
  254.285 4253 999
  255.2885 455.8 107
  266.284 978.9 229
  284.2956 3280.4 770
  285.2977 489.6 115
  302.3035 49 11
//