ACCESSION: MSBNK-Antwerp_Univ-METOX_N104031_D0B8
RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1698
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min
AC$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$FOCUSED_ION: BASE_PEAK 598.5425
MS$FOCUSED_ION: PRECURSOR_M/Z 598.5416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1064007
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$SPLASH: splash10-000i-0010090000-f5b0e4b3fd38f5493dd0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.4964 CH64O- 1 92.4963 1.8
  237.2233 C16H29O- 1 237.2224 3.71
  238.2289 C16H30O- 1 238.2302 -5.65
  239.2389 C16H31O- 1 239.238 3.55
  240.2418 C16H32O- 1 240.2459 -16.81
  253.254 C17H33O- 1 253.2537 1.09
  254.2501 C16H32NO- 2 254.2489 4.56
  255.2341 C16H31O2- 1 255.233 4.37
  268.2649 C17H34NO- 2 268.2646 1.28
  280.2648 C18H34NO- 2 280.2646 0.78
  281.2689 C15H37O4- 2 281.2697 -2.81
  296.2592 C18H34NO2- 2 296.2595 -0.95
  297.2623 C15H37O5- 3 297.2646 -7.8
  300.2903 C18H38NO2- 2 300.2908 -1.52
  301.2972 C15H41O5- 3 301.2959 4.12
  490.5013 C33H64NO- 3 490.4993 4.07
  491.5046 C30H67O4- 2 491.5045 0.26
  506.4958 C33H64NO2- 3 506.4943 2.97
  507.4978 C30H67O5- 3 507.4994 -3.11
  520.5136 C34H66NO2- 3 520.5099 7.08
  521.5139 C31H69O5- 3 521.515 -2.27
  535.0611 C36H9NO5- 1 535.0486 23.31
  535.2482 C35H35O5- 2 535.249 -1.56
  535.3411 C34H47O5- 2 535.3429 -3.33
  538.5223 C34H68NO3- 2 538.5205 3.31
  539.525 C34H69NO3- 1 539.5283 -6.09
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  92.4964 159.8 1
  237.2233 3111.5 25
  238.2289 187 1
  239.2389 2520.1 20
  240.2418 197.8 1
  253.254 276.4 2
  254.2501 1305.7 10
  255.2341 2941.5 23
  268.2649 583.7 4
  280.2648 15844.6 127
  281.2689 906.2 7
  296.2592 2873.5 23
  297.2623 130.6 1
  300.2903 1335.3 10
  301.2972 227.6 1
  490.5013 3943 31
  491.5046 372.5 3
  506.4958 4187.8 33
  507.4978 954.9 7
  520.5136 623.6 5
  521.5139 183.1 1
  535.0611 268 2
  535.2482 163.1 1
  535.3411 129 1
  538.5223 123738 999
  539.525 21030.3 169
//