ACCESSION: MSBNK-Antwerp_Univ-METOX_N104006_EF88
RECORD_TITLE: N-palmitoyl-D-erythro-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 1040

CH$NAME: N-palmitoyl-D-erythro-sphinganine
CH$NAME: N-(hexadecanoyl)-sphinganine
CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₄H₆₉NO₃
CH$EXACT_MASS: 539.5277
CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O
CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
CH$LINK: CAS 5966-29-0
CH$LINK: CHEBI 67042
CH$LINK: LIPIDMAPS LMSP02020001
CH$LINK: PUBCHEM CID:5283572
CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N
CH$LINK: CHEMSPIDER 4446685

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1663
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min
AC$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$FOCUSED_ION: BASE_PEAK 540.5368
MS$FOCUSED_ION: PRECURSOR_M/Z 540.535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 486838
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$SPLASH: splash10-00di-1070090000-0e1d1afe323834665d2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0648 C4H8N+ 1 70.0651 -4.87
  71.0854 C5H11+ 1 71.0855 -1.7
  74.06 C3H8NO+ 1 74.06 -0.12
  81.0699 C6H9+ 1 81.0699 -0.2
  83.0861 C6H11+ 1 83.0855 6.41
  85.0992 C6H13+ 1 85.1012 -22.97
  88.0753 C4H10NO+ 1 88.0757 -3.98
  95.0847 C7H11+ 1 95.0855 -9.09
  97.1013 C7H13+ 1 97.1012 1.56
  97.278 C4H35N+ 1 97.2764 16.53
  109.1012 C8H13+ 1 109.1012 -0.18
  123.1161 C9H15+ 1 123.1168 -5.76
  137.1324 C10H17+ 1 137.1325 -0.27
  151.1457 C11H19+ 1 151.1481 -15.79
  158.1503 C9H20NO+ 1 158.1539 -22.82
  165.1643 C12H21+ 1 165.1638 3.37
  180.1759 C12H22N+ 2 180.1747 6.61
  205.1947 C15H25+ 1 205.1951 -2.07
  212.2378 C14H30N+ 2 212.2373 2.35
  238.2522 C16H32N+ 2 238.2529 -3.05
  239.2375 C16H31O+ 1 239.2369 2.5
  240.2684 C16H34N+ 2 240.2686 -0.81
  241.2729 C13H37O3+ 2 241.2737 -3.4
  248.0242 C19H4O+ 1 248.0257 -5.99
  249.2573 C18H33+ 1 249.2577 -1.54
  250.2623 C18H34+ 1 250.2655 -12.63
  252.2736 C17H34N+ 1 252.2686 19.73
  254.284 C17H36N+ 2 254.2842 -0.93
  256.264 C16H34NO+ 1 256.2635 2.15
  257.2673 C16H35NO+ 1 257.2713 -15.63
  266.2846 C18H36N+ 2 266.2842 1.24
  267.2846 C15H39O3+ 1 267.2894 -17.93
  280.2606 C18H34NO+ 1 280.2635 -10.29
  284.2946 C18H38NO+ 1 284.2948 -0.55
  285.2992 C18H39NO+ 1 285.3026 -12.07
  296.2958 C19H38NO+ 1 296.2948 3.47
  298.2737 C18H36NO2+ 1 298.2741 -1.04
  302.3055 C18H40NO2+ 1 302.3054 0.44
  303.3077 C22H39+ 2 303.3046 10.24
  434.2709 C28H36NO3+ 3 434.269 4.51
  459.1935 C32H27O3+ 2 459.1955 -4.31
  504.5139 C34H66NO+ 1 504.5139 0
  505.5169 C34H67NO+ 1 505.5217 -9.51
  522.5255 C34H68NO2+ 1 522.5245 1.95
  523.5293 C34H69NO2+ 1 523.5323 -5.79
  540.5349 C34H70NO3+ 1 540.535 -0.16
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  70.0648 1514.3 32
  71.0854 682 14
  74.06 132.3 2
  81.0699 2144.1 46
  83.0861 1854.6 40
  85.0992 139.6 3
  88.0753 91 1
  95.0847 2472.9 53
  97.1013 938.6 20
  97.278 50.4 1
  109.1012 1447.7 31
  123.1161 452.5 9
  137.1324 366.9 7
  151.1457 145 3
  158.1503 199.7 4
  165.1643 49.8 1
  180.1759 96.3 2
  205.1947 178.4 3
  212.2378 153.6 3
  238.2522 129.5 2
  239.2375 292.7 6
  240.2684 287 6
  241.2729 229 4
  248.0242 57.2 1
  249.2573 312.2 6
  250.2623 81.4 1
  252.2736 140 3
  254.284 1043.7 22
  256.264 11199.2 241
  257.2673 813 17
  266.2846 11267.2 243
  267.2846 424.5 9
  280.2606 200.5 4
  284.2946 20715.7 447
  285.2992 1683.7 36
  296.2958 158.6 3
  298.2737 175.4 3
  302.3055 5602.2 121
  303.3077 248.9 5
  434.2709 48.4 1
  459.1935 136.1 2
  504.5139 2733.4 59
  505.5169 597.5 12
  522.5255 46236.6 999
  523.5293 9594.4 207
  540.5349 1302.2 28
//