ACCESSION: MSBNK-BGC_Munich-RP014703
RECORD_TITLE: D-sphingosine; LC-ESI-QTOF; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0005-9110000000-b6a80c7da00e310a5d54
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  45.0575 74 2
  45.0696 50 1
  48.0318 72 2
  48.0441 90 3
  50.0715 54 2
  50.2968 50 1
  54.0091 126 5
  54.055 92 3
  57.0322 2920 116
  59.0473 74 2
  59.2732 74 2
  61.0632 90 3
  61.1094 50 1
  61.2405 78 3
  62.1664 46 1
  62.2028 44 1
  62.2973 42 1
  64.0053 112 4
  64.0264 76 3
  66.2215 48 1
  71.0481 2716 108
  73.0289 64 2
  73.0636 66 2
  78.0662 64 2
  78.079 88 3
  83.0484 11602 462
  84.0801 1892 75
  85.0643 326 12
  85.1004 2980 118
  86.0593 9030 359
  91.0536 11304 450
  92.1078 90 3
  93.0692 25074 999
  94.0493 94 3
  94.0647 1808 72
  94.0729 1794 71
  95.0489 2564 102
  95.0724 1950 77
  95.085 24864 990
  96.0804 10040 400
  97.0643 2864 114
  97.1007 4806 191
  98.061 70 2
  98.0678 162 6
  98.0959 234 9
  99.0685 202 8
  99.081 104 4
  100.0752 1040 41
  100.2187 72 2
  105.0452 1404 55
  105.0694 820 32
  106.2534 54 2
  107.0848 3318 132
  107.9839 78 3
  108.0806 714 28
  109.0637 174 6
  109.1006 2468 98
  110.096 1084 43
  111.0229 50 1
  111.0798 110 4
  111.1178 110 4
  113.0832 38 1
  114.0915 194 7
  119.058 124 4
  119.0857 128 5
  121.1014 696 27
  123.1167 192 7
  124.1127 106 4
  125.1166 36 1
  131.0488 42 1
  133.0765 44 1
  134.2612 38 1
  135.0227 44 1
  138.0777 36 1
  138.1266 52 2
  152.1429 72 2
  157.1451 42 1
  160.0839 46 1
  162.008 90 3
  168.1751 60 2
  168.1967 50 1
  171.2191 48 1
  172.0495 110 4
  173.0958 42 1
  175.0744 48 1
  176.1448 42 1
  181.1559 44 1
  182.188 84 3
  184.207 158 6
  186.16 64 2
  191.0812 54 2
  193.1959 40 1
  194.1639 58 2
  194.1888 38 1
  196.0742 74 2
  198.2235 130 5
  201.0696 40 1
  202.0227 74 2
  211.2275 68 2
  212.1209 74 2
  219.2078 108 4
  220.2017 80 3
  221.1656 44 1
  224.2322 46 1
  226.0153 50 1
  226.2532 136 5
  227.0963 36 1
  230.1624 38 1
  231.0078 58 2
  234.2209 78 3
  236.2382 76 3
  237.2324 38 1
  238.2489 80 3
  242.0381 36 1
  250.2141 60 2
  250.2518 126 5
  252.2684 2708 107
  253.0306 54 2
  253.1912 44 1
  253.2707 356 14
  254.1038 62 2
  254.1729 76 3
  254.247 44 1
  254.2834 70 2
  255.244 40 1
  262.2529 3070 122
  263.2548 666 26
  264.2681 3848 153
  265.1102 40 1
  265.2495 76 3
  265.2717 740 29
  266.2711 102 4
  282.2806 1212 48
  283.2802 330 13
  284.2844 74 2
//