MassBank Record: RP014703



 D-sphingosine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 4444047
AC$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 //