ACCESSION: MSBNK-Antwerp_Univ-METOX_N101927_9CB7
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1686
AC$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 550.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 88645
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$SPLASH: splash10-0udi-0010090000-bda22b829fcd1d6ccea7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.3966 C6H50N- 1 136.3949 12.94
  172.503 C9H64- 1 172.5014 9.32
  209.2038 C10H27NO3- 1 209.1996 19.98
  236.0881 C16H12O2- 1 236.0843 16.01
  237.2193 C16H29O- 1 237.2224 -12.98
  251.2368 C17H31O- 1 251.238 -5.06
  251.4283 C15H55O- 2 251.4258 9.76
  263.2353 C18H31O- 1 263.238 -10.24
  264.2445 C18H32O- 1 264.2459 -5.11
  268.265 C17H34NO- 1 268.2646 1.43
  294.2791 C19H36NO- 1 294.2802 -4.03
  295.283 C19H37NO- 1 295.2881 -17.22
  298.2736 C18H36NO2- 2 298.2752 -5.14
  310.2756 C19H36NO2- 1 310.2752 1.45
  327.3542 C21H45NO- 1 327.3507 10.71
  364.1117 C25H16O3- 2 364.1105 3.22
  364.4085 C26H52- 2 364.4075 2.86
  409.2766 C30H35N- 2 409.2775 -2.18
  476.3472 C32H46NO2- 1 476.3534 -12.94
  502.4979 C34H64NO- 1 502.4993 -2.82
  518.4909 C34H64NO2- 1 518.4943 -6.39
  520.5143 C34H66NO2- 2 520.5099 8.42
  533.518 C35H67NO2- 1 533.5177 0.54
  550.5219 C35H68NO3- 1 550.5205 2.59
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  136.3966 51.2 4
  172.503 44.7 4
  209.2038 42 3
  236.0881 32.9 3
  237.2193 179.1 16
  251.2368 127.1 11
  251.4283 24 2
  263.2353 100.3 9
  264.2445 58.8 5
  268.265 496.2 45
  294.2791 824.2 75
  295.283 121.1 11
  298.2736 58 5
  310.2756 179 16
  327.3542 41 3
  364.1117 25 2
  364.4085 17.1 1
  409.2766 49.4 4
  476.3472 59.6 5
  502.4979 109.5 10
  518.4909 155.8 14
  520.5143 206.5 18
  533.518 30.2 2
  550.5219 10883.9 999
//