ACCESSION: MSBNK-Antwerp_Univ-METOX_N101927_9C9C
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1683
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min
AC$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$FOCUSED_ION: BASE_PEAK 610.5434
MS$FOCUSED_ION: PRECURSOR_M/Z 550.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 51399
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$SPLASH: splash10-0f6x-0090000000-df7e8dc00291f0a423b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  80.0271 C5H4O- 1 80.0268 4.2
  81.0345 C5H5O- 1 81.0346 -1.24
  186.223 C12H28N- 2 186.2227 1.34
  209.048 C13H7NO2- 1 209.0482 -0.96
  211.3414 C10H45NO2- 2 211.3456 -19.67
  212.5296 C12H68- 1 212.5327 -14.42
  223.0254 C13H5NO3- 1 223.0275 -9.57
  235.2054 C16H27O- 1 235.2067 -5.59
  237.2232 C16H29O- 1 237.2224 3.42
  237.5299 C13H67N- 1 237.5279 8.59
  238.2234 C15H28NO- 1 238.2176 24.14
  239.2355 C16H31O- 1 239.238 -10.73
  239.261 C16H33N- 2 239.2618 -3.67
  251.2388 C17H31O- 1 251.238 3.08
  251.4159 C14H53NO- 1 251.4133 10.32
  252.2378 C16H30NO- 1 252.2333 18.08
  262.2477 C15H34O3- 2 262.2513 -13.91
  263.2408 C18H31O- 2 263.238 10.49
  263.4162 C15H53NO- 1 263.4133 11.16
  266.255 C17H32NO- 2 266.2489 22.6
  267.2692 C18H35O- 1 267.2693 -0.64
  268.2641 C17H34NO- 1 268.2646 -1.64
  269.2462 C17H33O2- 1 269.2486 -8.94
  282.2795 C18H36NO- 1 282.2802 -2.54
  294.2798 C19H36NO- 1 294.2802 -1.43
  295.2846 C19H37NO- 1 295.2881 -11.86
  295.3525 C18H47O2- 2 295.3582 -19.3
  295.379 C18H49NO- 1 295.382 -9.9
  295.4731 C17H61NO- 1 295.4759 -9.52
  310.2736 C19H36NO2- 2 310.2752 -5.03
  333.3142 C23H41O- 1 333.3163 -6.24
  414.4498 C27H58O2- 1 414.4442 13.51
  441.1378 C30H19NO3- 2 441.137 1.81
  448.4592 C31H60O- 2 448.465 -12.96
  460.2606 C33H34NO- 1 460.2646 -8.68
  468.5147 C31H66NO- 1 468.515 -0.68
  502.4967 C34H64NO- 1 502.4993 -5.29
  503.5121 C34H65NO- 2 503.5072 9.74
  518.4852 C34H64NO2- 1 518.4943 -17.45
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  80.0271 92.8 28
  81.0345 154.1 47
  186.223 63.4 19
  209.048 53.4 16
  211.3414 37.3 11
  212.5296 48 14
  223.0254 28.3 8
  235.2054 409.2 125
  237.2232 707 217
  237.5299 41.6 12
  238.2234 204.3 62
  239.2355 70 21
  239.261 16.2 4
  251.2388 1614.1 496
  251.4159 92.2 28
  252.2378 131.1 40
  262.2477 45.1 13
  263.2408 396.6 121
  263.4162 41.3 12
  266.255 49.7 15
  267.2692 472 145
  268.2641 632.7 194
  269.2462 179.6 55
  282.2795 148.8 45
  294.2798 3248.2 999
  295.2846 414.6 127
  295.3525 24.2 7
  295.379 30.6 9
  295.4731 26.2 8
  310.2736 398.9 122
  333.3142 96.9 29
  414.4498 34 10
  441.1378 77.3 23
  448.4592 31 9
  460.2606 64.6 19
  468.5147 36.5 11
  502.4967 404 124
  503.5121 92.1 28
  518.4852 75.8 23
//