ACCESSION: MSBNK-Antwerp_Univ-METOX_N101931_3B51
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]-
DATE: 2022.04.09
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 1019

CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine
CH$NAME: N-Heptadecanoylsphingosine
CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₃₅H₆₉NO₃
CH$EXACT_MASS: 551.5277
CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1
CH$LINK: CAS 67492-16-4
CH$LINK: CHEBI 86513
CH$LINK: LIPIDMAPS LMSP02010020
CH$LINK: PUBCHEM CID:44584335
CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N
CH$LINK: CHEMSPIDER 24715876

AC$INSTRUMENT: Agilent 6560 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1694
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 610.5436
MS$FOCUSED_ION: PRECURSOR_M/Z 610.5416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 684387
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$SPLASH: splash10-0udi-0000090000-b008ac85728d9db93222
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0502 C6H7O- 1 95.0502 -0.53
  188.091 C8H14NO4- 1 188.0928 -9.63
  212.0815 C14H12O2- 1 212.0843 -12.92
  237.2219 C16H29O- 1 237.2224 -2.11
  250.254 C17H32N- 3 250.254 0.05
  251.2378 C17H31O- 1 251.238 -0.92
  263.239 C18H31O- 1 263.238 3.73
  266.1658 C19H22O- 1 266.1676 -6.93
  268.2645 C17H34NO- 2 268.2646 -0.37
  269.2522 C17H33O2- 2 269.2486 13.41
  294.2819 C19H36NO- 2 294.2802 5.67
  295.2814 C16H39O4- 2 295.2854 -13.53
  310.273 C16H38O5- 3 310.2725 1.57
  502.4941 C31H66O4- 3 502.4967 -5.06
  518.4971 C34H64NO2- 3 518.4943 5.52
  519.4953 C31H67O5- 3 519.4994 -7.98
  520.5061 C31H68O5- 3 520.5072 -2.18
  521.5185 C34H67NO2- 3 521.5177 1.55
  532.508 C32H68O5- 2 532.5072 1.47
  547.3464 C35H47O5- 1 547.3429 6.42
  547.4037 C36H53NO3- 2 547.4031 1.13
  550.5219 C35H68NO3- 2 550.5205 2.56
  551.5245 C35H69NO3- 1 551.5283 -6.82
  610.5422 C37H72NO5- 1 610.5416 0.99
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  95.0502 99.4 1
  188.091 105.7 1
  212.0815 89.7 1
  237.2219 100 1
  250.254 288.9 3
  251.2378 510.2 5
  263.239 873.4 9
  266.1658 106.1 1
  268.2645 820.1 9
  269.2522 388.6 4
  294.2819 2298.3 25
  295.2814 171.8 1
  310.273 449.6 5
  502.4941 240.3 2
  518.4971 407.1 4
  519.4953 121.6 1
  520.5061 543.2 6
  521.5185 203.1 2
  532.508 257.2 2
  547.3464 186.1 2
  547.4037 114.3 1
  550.5219 89576.8 999
  551.5245 17993.3 200
  610.5422 787.2 8
//