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MassBank Record: MSBNK-BGC_Munich-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)

ACCESSION: MSBNK-BGC_Munich-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$LINK: CHEMSPIDER 4444047
CH$LINK: COMPTOX DTXSID90861763

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
//

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