ACCESSION: MSBNK-Antwerp_Univ-METOX_N101908_FB57
RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
DATE: 2022.04.07
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 7000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1364
AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min
AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid
MS$FOCUSED_ION: BASE_PEAK 574.5191
MS$FOCUSED_ION: PRECURSOR_M/Z 552.535
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 169086
MS$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$SPLASH: splash10-03di-3090000000-b74c335302eefde8a220
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0651 C4H8N+ 1 70.0651 -0.81
71.0848 C5H11+ 1 71.0855 -10.81
72.0433 C3H6NO+ 1 72.0444 -15.03
77.0402 C6H5+ 1 77.0386 20.48
79.0537 C6H7+ 1 79.0542 -6.24
80.0475 C2H8O3+ 1 80.0468 8.3
81.0569 C5H7N+ 1 81.0573 -4.47
81.0695 C6H9+ 1 81.0699 -4.35
82.0652 C5H8N+ 1 82.0651 0.45
83.0846 C6H11+ 1 83.0855 -10.82
84.0819 C5H10N+ 1 84.0808 12.92
85.1008 C6H13+ 1 85.1012 -4.88
88.0748 C4H10NO+ 1 88.0757 -10.17
93.0689 C7H9+ 1 93.0699 -10.98
95.0855 C7H11+ 1 95.0855 -0.22
96.0808 C6H10N+ 1 96.0808 0.68
97.1017 C7H13+ 1 97.1012 5.61
98.0948 C3H14O3+ 2 98.0937 10.76
102.0918 C5H12NO+ 1 102.0913 4.09
109.102 C8H13+ 1 109.1012 7.62
121.0996 C9H13+ 1 121.1012 -12.83
127.0605 C6H9NO2+ 1 127.0628 -18.22
135.1145 C10H15+ 1 135.1168 -17.33
178.0962 C11H14O2+ 1 178.0988 -15.03
252.2693 C17H34N+ 2 252.2686 2.74
253.2696 C14H37O3+ 1 253.2737 -16.35
264.2692 C18H34N+ 2 264.2686 2.31
265.2728 C15H37O3+ 2 265.2737 -3.63
270.2814 C17H36NO+ 1 270.2791 8.34
282.2791 C18H36NO+ 1 282.2791 -0.2
283.286 C18H37NO+ 1 283.287 -3.35
300.3618 C20H46N+ 2 300.3625 -2.16
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
70.0651 724.4 29
71.0848 87.3 3
72.0433 214.9 8
77.0402 95.5 3
79.0537 679.2 27
80.0475 153.3 6
81.0569 302.7 12
81.0695 436.7 17
82.0652 6219.1 250
83.0846 315.7 12
84.0819 248 9
85.1008 156.2 6
88.0748 93.4 3
93.0689 919.3 37
95.0855 1262.1 50
96.0808 975.2 39
97.1017 428.6 17
98.0948 139 5
102.0918 83.1 3
109.102 156.2 6
121.0996 455.1 18
127.0605 32.3 1
135.1145 306.6 12
178.0962 86 3
252.2693 2545.1 102
253.2696 159.7 6
264.2692 24781.7 999
265.2728 2600.8 104
270.2814 431.8 17
282.2791 1820.1 73
283.286 192.4 7
300.3618 197.2 7
//
