MassBank Record: RP014702



 D-sphingosine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP014702
RECORD_TITLE: D-sphingosine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.24
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 147

CH$NAME: D-sphingosine CH$NAME: sphingosine CH$NAME: (E,2S,3R)-2-aminooctadec-4-ene-1,3-diol CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C18H37NO2 CH$EXACT_MASS: 299.2824 CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O CH$IUPAC: InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 CH$LINK: CAS 123-78-4 CH$LINK: CHEBI 16393 CH$LINK: KEGG C00319 CH$LINK: LIPIDMAPS LMSP01010001 CH$LINK: PUBCHEM CID:5280335 CH$LINK: INCHIKEY WWUZIQQURGPMPG-KRWOKUGFSA-N CH$LINK: CHEMSPIDER 4444047
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics 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 20 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.325 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 282.2787 MS$FOCUSED_ION: PRECURSOR_M/Z 300.2897 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-001i-1090000000-00b81188e561319074f4 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 57.0321 1120 1 71.048 5702 7 83.0481 13286 18 86.0592 15570 21 91.0536 1060 1 95.0846 59620 82 96.08 5606 7 97.0642 7612 10 97.1004 31348 43 99.0794 766 1 99.1162 1940 2 100.075 3108 4 107.0851 17328 24 108.0887 1326 1 109.1006 21606 30 110.0962 1178 1 111.08 1868 2 111.1162 7150 9 121.1012 18378 25 122.1042 1556 2 123.1168 5544 7 135.1166 7064 9 137.1324 1900 2 149.1321 1538 2 184.2061 1046 1 211.2057 3618 5 238.2518 808 1 247.2417 1092 1 252.2682 118048 163 253.2716 22714 31 262.2543 834 1 264.2682 75164 104 265.2528 5496 7 265.2713 15318 21 266.2558 1056 1 266.2727 1220 1 282.2787 719300 999 283.2822 177314 246 //