ACCESSION: MSBNK-Antwerp_Univ-METOX_N104031_187B
RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1699
AC$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$FOCUSED_ION: BASE_PEAK 598.5427
MS$FOCUSED_ION: PRECURSOR_M/Z 598.5416
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 627208
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$SPLASH: splash10-001r-0090100000-f9884794bc164e2819ba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.1148 C4H14N- 1 76.1132 21.96
  95.0485 C6H7O- 1 95.0502 -17.93
  103.3077 H41NO3- 1 103.3092 -14.46
  132.0234 C8H4O2- 1 132.0217 12.86
  136.5009 C6H64- 1 136.5014 -3.09
  160.0055 C8H2NO3- 1 160.004 8.97
  187.5073 C6H67O3- 1 187.5096 -12.11
  217.2022 C9H29O5- 2 217.202 0.48
  225.2208 C15H29O- 1 225.2224 -7.16
  235.3927 C14H51O- 1 235.3945 -7.94
  236.1116 C16H14NO- 1 236.1081 14.76
  237.2226 C16H29O- 1 237.2224 0.7
  238.2247 C16H30O- 1 238.2302 -23.32
  239.2384 C16H31O- 1 239.238 1.37
  240.2402 C16H32O- 1 240.2459 -23.78
  245.4434 C9H59NO4- 1 245.445 -6.3
  250.2539 C17H32N- 3 250.254 -0.67
  252.2691 C17H34N- 2 252.2697 -2.22
  253.2542 C17H33O- 1 253.2537 2.07
  254.2495 C16H32NO- 2 254.2489 2.1
  255.2343 C16H31O2- 1 255.233 5.46
  256.2352 C16H32O2- 1 256.2408 -21.87
  262.2524 C15H34O3- 2 262.2513 4.07
  264.2639 C15H36O3- 2 264.267 -11.72
  265.2551 C18H33O- 1 265.2537 5.24
  265.3315 C13H45O4- 2 265.3323 -3.06
  268.2643 C17H34NO- 2 268.2646 -1.07
  269.2665 C14H37O4- 2 269.2697 -12.02
  278.2474 C15H34O4- 2 278.2463 4.26
  278.3379 C14H46O4- 2 278.3402 -8.06
  278.4317 C13H58O4- 2 278.4341 -8.36
  278.5304 C15H68NO- 2 278.5306 -1
  278.9998 C18HNO3- 1 278.9962 12.85
  279.1136 C14H17NO5- 2 279.1112 8.54
  279.2592 C18H33NO- 2 279.2568 8.65
  280.2653 C18H34NO- 2 280.2646 2.53
  281.2686 C15H37O4- 2 281.2697 -4.14
  282.2803 C18H36NO- 2 282.2802 0.09
  284.4258 C18H54N- 3 284.4262 -1.35
  295.2498 C15H35O5- 3 295.249 2.77
  296.2591 C18H34NO2- 2 296.2595 -1.21
  298.2753 C18H36NO2- 2 298.2752 0.42
  300.2901 C18H38NO2- 2 300.2908 -2.38
  301.2947 C15H41O5- 3 301.2959 -3.99
  322.2263 C23H30O- 1 322.2302 -12.09
  372.2493 C27H32O- 2 372.2459 9.12
  380.0587 C23H10NO5- 3 380.0564 5.81
  449.4701 C31H61O- 2 449.4728 -6.02
  461.477 C32H61O- 2 461.4728 9.16
  463.482 C31H61NO- 3 463.4759 13.15
  470.4652 C30H62O3- 3 470.4704 -11.21
  474.3469 C33H46O2- 3 474.3503 -7.25
  488.0987 C33H14NO4- 2 488.0928 11.98
  488.4813 C30H64O4- 2 488.481 0.68
  490.5007 C33H64NO- 3 490.4993 2.74
  491.5049 C30H67O4- 2 491.5045 0.83
  492.1506 C34H22NO3- 1 492.1605 -20.2
  502.503 C34H64NO- 3 502.4993 7.38
  506.4949 C33H64NO2- 3 506.4943 1.28
  507.4978 C30H67O5- 3 507.4994 -3.19
  510.5499 C30H72NO4- 3 510.5467 6.25
  517.0224 C36H5O5- 1 517.0142 15.75
  538.5206 C34H68NO3- 2 538.5205 0.17
  539.5219 C34H69NO3- 1 539.5283 -11.93
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  76.1148 64.7 1
  95.0485 107.6 2
  103.3077 58.4 1
  132.0234 62.3 1
  136.5009 68.2 1
  160.0055 57.3 1
  187.5073 53.6 1
  217.2022 65.4 1
  225.2208 140.1 3
  235.3927 71.9 1
  236.1116 60 1
  237.2226 15145.7 328
  238.2247 1603.3 34
  239.2384 8627.9 187
  240.2402 1091.3 23
  245.4434 86 1
  250.2539 180.8 3
  252.2691 662.3 14
  253.2542 2900 62
  254.2495 4263.3 92
  255.2343 4401.7 95
  256.2352 372.2 8
  262.2524 252.7 5
  264.2639 66.7 1
  265.2551 426.4 9
  265.3315 57 1
  268.2643 2105 45
  269.2665 308.6 6
  278.2474 329.8 7
  278.3379 49 1
  278.4317 60.3 1
  278.5304 67.4 1
  278.9998 54.3 1
  279.1136 60.5 1
  279.2592 72.9 1
  280.2653 46086.1 999
  281.2686 3967.3 85
  282.2803 106.3 2
  284.4258 60.4 1
  295.2498 119.6 2
  296.2591 5406.6 117
  298.2753 519.4 11
  300.2901 471.2 10
  301.2947 110.8 2
  322.2263 63.9 1
  372.2493 49.9 1
  380.0587 59.1 1
  449.4701 63.9 1
  461.477 59.2 1
  463.482 212.8 4
  470.4652 73.1 1
  474.3469 54.2 1
  488.0987 58.3 1
  488.4813 97 2
  490.5007 10712.6 232
  491.5049 1846.9 40
  492.1506 95.6 2
  502.503 99.1 2
  506.4949 7312.5 158
  507.4978 790.9 17
  510.5499 54.4 1
  517.0224 49.1 1
  538.5206 1494.8 32
  539.5219 571.3 12
//