ACCESSION: MSBNK-Antwerp_Univ-METOX_N104006_F638
RECORD_TITLE: N-palmitoyl-D-erythro-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1666
AC$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$FOCUSED_ION: BASE_PEAK 540.5366
MS$FOCUSED_ION: PRECURSOR_M/Z 540.535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 584643
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$SPLASH: splash10-00dl-0010090000-3b981a134c338bf55ff1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0637 CH10O3+ 2 70.0624 18.44
  71.0486 C4H7O+ 1 71.0491 -6.95
  81.0703 C6H9+ 1 81.0699 4.87
  84.0796 C5H10N+ 2 84.0808 -13.94
  85.0656 C5H9O+ 1 85.0648 9.94
  89.0601 C4H9O2+ 1 89.0597 4.02
  95.0863 C7H11+ 1 95.0855 7.76
  98.0962 C6H12N+ 1 98.0964 -1.82
  109.101 C8H13+ 1 109.1012 -1.7
  111.1178 C8H15+ 1 111.1168 8.96
  123.1165 C9H15+ 1 123.1168 -3.05
  125.1314 C9H17+ 1 125.1325 -8.57
  172.1657 C10H22NO+ 1 172.1696 -22.51
  212.2356 C11H32O3+ 2 212.2346 4.61
  240.27 C16H34N+ 2 240.2686 5.87
  249.2531 C18H33+ 1 249.2577 -18.48
  252.2673 C17H34N+ 2 252.2686 -5.22
  254.2811 C14H38O3+ 2 254.2815 -1.77
  256.2637 C16H34NO+ 1 256.2635 0.84
  257.2695 C16H35NO+ 1 257.2713 -7.03
  266.2835 C18H36N+ 2 266.2842 -2.6
  267.2878 C15H39O3+ 2 267.2894 -5.79
  267.3108 C15H41NO2+ 2 267.3132 -8.91
  280.267 C18H34NO+ 1 280.2635 12.63
  284.2951 C18H38NO+ 1 284.2948 1.05
  285.2963 C18H39NO+ 1 285.3026 -22.22
  302.3055 C18H40NO2+ 1 302.3054 0.48
  303.3052 C22H39+ 1 303.3046 1.93
  327.2005 C24H25N+ 2 327.1982 7.09
  436.0089 C31H2NO3+ 2 436.0029 13.82
  438.3452 C30H46O2+ 2 438.3492 -9.25
  466.1875 C34H26O2+ 2 466.1927 -11.28
  504.512 C34H66NO+ 1 504.5139 -3.72
  505.5189 C34H67NO+ 1 505.5217 -5.62
  522.526 C34H68NO2+ 1 522.5245 2.98
  523.5289 C34H69NO2+ 1 523.5323 -6.5
  528.5417 C33H70NO3+ 1 528.535 12.59
  540.5358 C34H70NO3+ 1 540.535 1.48
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  70.0637 348.3 6
  71.0486 161.6 2
  81.0703 984.1 17
  84.0796 72.2 1
  85.0656 112.1 1
  89.0601 296.1 5
  95.0863 366.3 6
  98.0962 155 2
  109.101 848.1 15
  111.1178 403.7 7
  123.1165 210.6 3
  125.1314 97.1 1
  172.1657 228.3 4
  212.2356 87.2 1
  240.27 263.4 4
  249.2531 180.1 3
  252.2673 77.2 1
  254.2811 324.5 5
  256.2637 4711.6 83
  257.2695 83.4 1
  266.2835 3301.2 58
  267.2878 368.8 6
  267.3108 125.9 2
  280.267 68.2 1
  284.2951 9609.1 171
  285.2963 528.9 9
  302.3055 3911.1 69
  303.3052 284.5 5
  327.2005 73.7 1
  436.0089 104.8 1
  438.3452 157.2 2
  466.1875 60 1
  504.512 1933.2 34
  505.5189 739.1 13
  522.526 56118.4 999
  523.5289 11266.9 200
  528.5417 61.4 1
  540.5358 41645.6 741
//