ACCESSION: MSBNK-Antwerp_Univ-METOX_N104052_60AD
RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1602
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min
AC$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$FOCUSED_ION: BASE_PEAK 598.5426
MS$FOCUSED_ION: PRECURSOR_M/Z 584.5259
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24847
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$SPLASH: splash10-000i-0000090000-135e994c8af3888b002d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  112.2423 C4H32O2- 1 112.2408 13.43
  163.3664 C3H49NO4- 1 163.3667 -1.7
  170.3183 C8H42O2- 1 170.319 -4.42
  212.2055 C13H26NO- 1 212.202 16.63
  256.238 C16H32O2- 1 256.2408 -10.65
  330.5146 C22H66- 2 330.517 -7.37
  337.0516 C22H9O4- 2 337.0506 2.84
  352.5394 C21H70NO- 2 352.5463 -19.56
  359.9971 C22H2NO5- 2 359.9938 9.02
  401.979 C27NO4- 1 401.9833 -10.76
  506.5229 C31H70O4- 3 506.528 -10.05
  524.5059 C33H66NO3- 2 524.5048 2.04
  525.2767 C34H39NO4- 2 525.2885 -22.29
  525.5117 C33H67NO3- 1 525.5126 -1.83
  535.3289 C33H45NO5- 1 535.3303 -2.74
  538.5202 C34H68NO3- 2 538.5205 -0.42
  539.5342 C34H69NO3- 1 539.5283 10.98
  564.5035 C35H66NO4- 1 564.4997 6.72
  584.5247 C35H70NO5- 1 584.5259 -2.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  112.2423 31.9 18
  163.3664 204.1 118
  170.3183 46 26
  212.2055 55.3 32
  256.238 74.4 43
  330.5146 28.6 16
  337.0516 123.4 71
  352.5394 69 39
  359.9971 93 53
  401.979 36.1 20
  506.5229 20.5 11
  524.5059 530.1 307
  525.2767 29 16
  525.5117 155 89
  535.3289 41.1 23
  538.5202 1724.5 999
  539.5342 93.9 54
  564.5035 26.8 15
  584.5247 565.6 327
//