ACCESSION: MSBNK-Antwerp_Univ-METOX_N104006_FB57
RECORD_TITLE: N-palmitoyl-D-erythro-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1387
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min
AC$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$FOCUSED_ION: BASE_PEAK 540.5365
MS$FOCUSED_ION: PRECURSOR_M/Z 540.535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 203930
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$SPLASH: splash10-053s-8190000000-82a6fdb6c97b642926da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0657 C4H8N+ 1 70.0651 7.59
  71.0492 C4H7O+ 1 71.0491 1.04
  71.0851 C5H11+ 1 71.0855 -5.57
  74.0609 C3H8NO+ 1 74.06 11.15
  74.2129 H28NO2+ 1 74.2115 19.87
  79.056 C6H7+ 1 79.0542 22.7
  81.0703 C6H9+ 1 81.0699 5.51
  83.0853 C6H11+ 1 83.0855 -2.64
  85.0649 C5H9O+ 1 85.0648 1.57
  85.101 C6H13+ 1 85.1012 -1.95
  86.059 C4H8NO+ 1 86.06 -11.66
  88.0766 C4H10NO+ 1 88.0757 10.72
  95.0857 C7H11+ 1 95.0855 1.61
  97.1012 C7H13+ 1 97.1012 0.26
  102.0899 C5H12NO+ 1 102.0913 -14.05
  109.1017 C8H13+ 1 109.1012 4.98
  111.119 C8H15+ 1 111.1168 19.8
  114.0918 C6H12NO+ 1 114.0913 4.44
  116.1066 C6H14NO+ 1 116.107 -3.34
  123.1168 C9H15+ 1 123.1168 -0.26
  124.1125 C8H14N+ 2 124.1121 3.25
  125.1305 C9H17+ 1 125.1325 -16.1
  138.1277 C9H16N+ 2 138.1277 0.03
  154.1567 C7H22O3+ 2 154.1563 2.19
  158.1529 C9H20NO+ 1 158.1539 -6.27
  180.178 C12H22N+ 1 180.1747 18.55
  184.2027 C9H28O3+ 2 184.2033 -2.98
  186.1834 C11H24NO+ 1 186.1852 -9.66
  196.2019 C10H28O3+ 2 196.2033 -6.96
  209.0271 C16H3N+ 2 209.026 5.03
  239.2345 C16H31O+ 1 239.2369 -10.27
  240.2691 C16H34N+ 2 240.2686 2.21
  249.258 C18H33+ 1 249.2577 1.4
  252.2657 C14H36O3+ 2 252.2659 -0.67
  254.2838 C17H36N+ 2 254.2842 -1.69
  256.2636 C16H34NO+ 1 256.2635 0.46
  257.2669 C16H35NO+ 1 257.2713 -17.04
  262.2508 C15H34O3+ 2 262.2502 2.05
  266.285 C18H36N+ 2 266.2842 2.84
  267.2882 C15H39O3+ 2 267.2894 -4.46
  268.2611 C17H34NO+ 1 268.2635 -8.75
  280.2642 C18H34NO+ 1 280.2635 2.48
  284.2957 C18H38NO+ 1 284.2948 3.17
  285.2989 C18H39NO+ 1 285.3026 -13.02
  302.2999 C22H38+ 2 302.2968 10.27
  390.3175 C28H40N+ 2 390.3155 4.95
  476.5172 C30H68O3+ 2 476.5163 1.92
  504.5135 C34H66NO+ 1 504.5139 -0.68
  505.5165 C34H67NO+ 1 505.5217 -10.29
  522.525 C34H68NO2+ 1 522.5245 0.98
  523.5289 C34H69NO2+ 1 523.5323 -6.39
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  70.0657 3296.2 385
  71.0492 290.8 33
  71.0851 1836.3 214
  74.0609 233.5 27
  74.2129 36.1 4
  79.056 381.3 44
  81.0703 4809.6 561
  83.0853 2282.9 266
  85.0649 204.3 23
  85.101 838.4 97
  86.059 86.2 10
  88.0766 1049.4 122
  95.0857 6515.7 761
  97.1012 2007.6 234
  102.0899 642.4 75
  109.1017 1894.7 221
  111.119 87.2 10
  114.0918 154.7 18
  116.1066 428.8 50
  123.1168 301.6 35
  124.1125 91.1 10
  125.1305 242.9 28
  138.1277 174.1 20
  154.1567 148.2 17
  158.1529 132.1 15
  180.178 129.5 15
  184.2027 98.6 11
  186.1834 101.2 11
  196.2019 49.5 5
  209.0271 31.1 3
  239.2345 82 9
  240.2691 441.5 51
  249.258 134.7 15
  252.2657 221.4 25
  254.2838 1598.4 186
  256.2636 8549.6 999
  257.2669 573 66
  262.2508 116.5 13
  266.285 6286.6 734
  267.2882 627.3 73
  268.2611 70 8
  280.2642 422.9 49
  284.2957 5867.9 685
  285.2989 474.5 55
  302.2999 76.2 8
  390.3175 86.7 10
  476.5172 299 34
  504.5135 645.2 75
  505.5165 351.4 41
  522.525 419 48
  523.5289 89.4 10
//