ACCESSION: MSBNK-Antwerp_Univ-METOX_N104026_B8BB
RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; 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 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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 88-1656
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min
AC$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$FOCUSED_ION: BASE_PEAK 598.5428
MS$FOCUSED_ION: PRECURSOR_M/Z 538.5205
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 160982
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$SPLASH: splash10-0019-0090180000-7fd90c32544cfc1de84f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.0841 C6H13O3- 1 133.087 -22.13
  136.0216 C10H2N- 1 136.0193 17.22
  142.2907 C6H38O2- 1 142.2877 20.83
  145.2405 C7H31NO- 1 145.2411 -4.32
  167.1671 C11H21N- 2 167.1679 -5.24
  175.3047 C10H39O- 1 175.3006 23.3
  192.5116 C8H66NO- 1 192.515 -17.5
  196.519 C8H68O2- 1 196.5225 -17.88
  222.032 C14H6O3- 2 222.0322 -1.15
  232.3618 C13H46NO- 1 232.3585 14.1
  237.2225 C16H29O- 1 237.2224 0.4
  238.3354 C11H44NO3- 1 238.3327 11.29
  239.2385 C16H31O- 1 239.238 1.92
  239.984 C16O3- 1 239.9853 -5.2
  253.252 C17H33O- 1 253.2537 -6.66
  254.2491 C16H32NO- 1 254.2489 0.6
  255.2323 C16H31O2- 1 255.233 -2.69
  256.2365 C16H32O2- 1 256.2408 -16.56
  265.2525 C18H33O- 1 265.2537 -4.4
  268.211 C19H26N- 2 268.2071 14.77
  268.2646 C17H34NO- 1 268.2646 0
  280.2641 C18H34NO- 1 280.2646 -1.65
  281.2672 C18H35NO- 1 281.2724 -18.38
  282.1257 C18H18O3- 2 282.1261 -1.67
  282.2792 C18H36NO- 1 282.2802 -3.77
  282.3196 C19H40N- 2 282.3166 10.49
  294.4944 C14H64NO3- 1 294.4892 17.66
  296.2595 C18H34NO2- 1 296.2595 -0.07
  300.2945 C18H38NO2- 1 300.2908 12.3
  301.2447 C20H31NO- 1 301.2411 11.76
  320.058 C26H8- 2 320.0631 -16
  324.4553 C18H60O3- 2 324.4548 1.63
  328.2719 C23H36O- 2 328.2772 -16.03
  402.0625 C30H10O2- 2 402.0686 -15.13
  438.3481 C30H46O2- 2 438.3503 -5.17
  481.3813 C32H51NO2- 1 481.3925 -23.26
  490.4998 C33H64NO- 2 490.4993 0.96
  491.5008 C33H65NO- 1 491.5072 -13.03
  503.4469 C33H59O3- 2 503.447 -0.08
  503.4997 C34H65NO- 1 503.5072 -14.84
  506.4962 C33H64NO2- 2 506.4943 3.78
  507.499 C33H65NO2- 1 507.5021 -6.16
  520.5152 C34H66NO2- 1 520.5099 10.19
  538.5212 C34H68NO3- 1 538.5205 1.39
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  133.0841 38.7 3
  136.0216 16.9 1
  142.2907 39.3 3
  145.2405 68.4 6
  167.1671 31 2
  175.3047 34.8 3
  192.5116 133.2 11
  196.519 71 6
  222.032 22.5 1
  232.3618 37 3
  237.2225 1733 152
  238.3354 42.4 3
  239.2385 715.7 63
  239.984 50 4
  253.252 27.9 2
  254.2491 326.9 28
  255.2323 1542.7 136
  256.2365 134.1 11
  265.2525 21 1
  268.211 65 5
  268.2646 54.6 4
  280.2641 7528.3 663
  281.2672 468.8 41
  282.1257 48.8 4
  282.2792 160.6 14
  282.3196 29.4 2
  294.4944 37 3
  296.2595 1434.8 126
  300.2945 322.8 28
  301.2447 37.4 3
  320.058 127 11
  324.4553 29 2
  328.2719 31.1 2
  402.0625 20 1
  438.3481 55.3 4
  481.3813 27.8 2
  490.4998 1934.3 170
  491.5008 409.7 36
  503.4469 107.3 9
  503.4997 147 12
  506.4962 1722.3 151
  507.499 230.5 20
  520.5152 158.3 13
  538.5212 11326.8 999
//