ACCESSION: MSBNK-BGC_Munich-RP026102
RECORD_TITLE: 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 261

CH$NAME: 1-palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine
CH$NAME: 1-palmitoyl-sn-glycero-3-phosphoethanolamine
CH$NAME: 2-azaniumylethyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₁H₄₄NO₇P
CH$EXACT_MASS: 453.2855
CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCCCCCCCCCC)COP(O)(=O)OCCN
CH$IUPAC: InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22/h20,23H,2-19,22H2,1H3,(H,25,26)/t20-/m1/s1
CH$LINK: CHEBI 73134
CH$LINK: LIPIDMAPS LMGP02050002
CH$LINK: PUBCHEM CID:9547069
CH$LINK: INCHIKEY YVYMBNSKXOXSKW-HXUWFJFHSA-N
CH$LINK: CHEMSPIDER 7826019

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$CHROMATOGRAPHY: RETENTION_TIME 5.967 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 454.2924
MS$FOCUSED_ION: PRECURSOR_M/Z 454.2928
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$SPLASH: splash10-03di-0009200000-856f98ee2b0d95a86b66
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  64.0634 194 1
  71.0851 266 1
  142.0262 208 1
  155.0105 696 4
  173.0193 180 1
  198.0515 1252 7
  216.0634 2564 15
  217.0651 174 1
  239.236 712 4
  282.2789 4638 28
  283.2831 670 4
  313.2735 164242 999
  314.2771 38198 232
  315.2798 2684 16
  393.2399 18618 113
  394.2437 3644 22
  395.2493 356 2
  436.2822 32578 198
  437.286 7834 47
  438.2874 594 3
  454.2926 29672 180
  456.2975 862 5
//