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MassBank Record: MSBNK-UOEH-UO000001

2,3-di-O-Phytanyl-sn-glycerol-1-phosphoserine; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UOEH-UO000001
RECORD_TITLE: 2,3-di-O-Phytanyl-sn-glycerol-1-phosphoserine; EI-B; MS
DATE: 2016.01.19 (Created 2009.05.29, modified 2011.05.06)
AUTHORS: Hiroyuki Morii, Department of Chemistry, University of Occupational and Environmental Health
LICENSE: CC BY-SA
PUBLICATION: Morii, H., Nishihara, M., Ohga, M., and Koga, Y. 1986. A diphytanyl ether analog of phosphatidylserine from a methanogenic bacterium, Methanobrevibacter arboriphilus. J Lipid Res. 27: 724-730.
COMMENT: [Analytical] Ionizing Curr 300 uA, Chamber Temp 250 C, Accel Volt 3KV, Ion Multi 1.0 KV,

CH$NAME: 2,3-di-O-Phytanyl-sn-glycerol-1-phosphoserine
CH$NAME: archaetidylserine
CH$COMPOUND_CLASS: Glycerophospholipids; Glycerophosphoserines; Dialkylglycerophosphoserines
CH$FORMULA: C46H94NO8P
CH$EXACT_MASS: 819.67171
CH$SMILES: C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@H](COP(=O)(O)OC[C@H](C(=O)O)N)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
CH$IUPAC: InChI=1S/C46H94NO8P/c1-36(2)17-11-19-38(5)21-13-23-40(7)25-15-27-42(9)29-31-52-33-44(34-54-56(50,51)55-35-45(47)46(48)49)53-32-30-43(10)28-16-26-41(8)24-14-22-39(6)20-12-18-37(3)4/h36-45H,11-35,47H2,1-10H3,(H,48,49)(H,50,51)/t38-,39-,40-,41-,42-,43-,44-,45-/m1/s1
CH$LINK: CAS 105662-26-8
CH$LINK: LIPIDBANK EEL3026
CH$LINK: INCHIKEY REWAKYJADCBFMU-UFSSTKFDSA-N
CH$LINK: PUBCHEM CID:134763479

AC$INSTRUMENT: JMS DX-300/JMS-3500 data system, Japan Electron Optics Laboratory, Japan
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_POTENTIAL 30 eV
AC$MASS_SPECTROMETRY: SCANNING 5 Sec
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 320 C

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-00ei-9300002000-bea7bd91a75587c793d1
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  28.0 38.208 49
  32.0 32.349 42
  41.0 70.618 91
  42.0 40.115 52
  43.0 155.718 201
  44.0 105.210 136
  55.0 171.709 222
  56.0 209.201 270
  57.0 521.370 674
  58.0 44.541 58
  68.0 52.384 68
  69.0 370.305 479
  70.0 357.427 462
  71.0 508.491 657
  72.0 32.242 42
  74.0 341.390 441
  81.0 80.140 104
  82.0 56.839 73
  83.0 319.752 413
  84.0 163.408 211
  85.0 362.081 468
  95.0 58.045 75
  96.0 106.141 137
  97.0 289.051 374
  98.0 90.730 117
  99.0 161.272 208
  110.0 36.530 47
  111.0 274.738 355
  112.0 113.252 146
  113.0 154.909 200
  123.0 91.538 118
  124.0 83.817 108
  125.0 319.508 413
  126.0 287.907 372
  127.0 141.420 183
  139.0 45.441 59
  140.0 180.376 233
  141.0 83.436 108
  154.0 32.257 42
  155.0 52.964 68
  182.0 40.482 52
  183.0 44.037 57
  196.0 81.071 105
  197.0 34.927 45
  210.0 31.464 41
  252.0 31.891 41
  278.0 36.240 47
  280.0 74.708 97
  323.0 47.714 62
  354.0 100.709 130
  355.0 31.448 41
  634.0 772.991 999
  635.0 370.443 479
  636.0 93.675 121
//

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