ACCESSION: MSBNK-UOEH-UO000003
RECORD_TITLE: 2,3-di-O-Phytanyl-sn-glycerol acetate; 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 200 C, Accel Volt 3KV, Ion Multi 1.0 KV,

CH$NAME: 2,3-di-O-Phytanyl-sn-glycerol acetate
CH$COMPOUND_CLASS: Glycerolipids; Diradylglycerols; Dialkylglycerols
CH$FORMULA: C₄₅H₉₀O₄
CH$EXACT_MASS: 694.68391
CH$SMILES: C(CCC(C)CCOCC(OCCC(CCCC(CCCC(CCCC(C)C)C)C)C)COC(C)=O)C(CCCC(C)CCCC(C)C)C
CH$IUPAC: InChI=1S/C45H90O4/c1-36(2)18-12-20-38(5)22-14-24-40(7)26-16-28-42(9)30-32-47-34-45(35-49-44(11)46)48-33-31-43(10)29-17-27-41(8)25-15-23-39(6)21-13-19-37(3)4/h36-43,45H,12-35H2,1-11H3
CH$LINK: CAS 38607-78-2
CH$LINK: INCHIKEY PHHRZFRBFLDDTQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:92036146

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 200 C

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-053r-9506000000-ab5f3c7ce6a8c2f1080e
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  41.0 12.863 26
  43.0 43.091 86
  44.0 14.435 29
  55.0 44.281 88
  57.0 113.160 225
  59.0 220.721 438
  60.0 38.651 77
  69.0 54.169 108
  70.0 23.529 47
  71.0 113.496 225
  72.0 127.504 253
  85.0 90.501 180
  87.0 56.122 111
  97.0 60.852 121
  99.0 63.965 127
  100.0 53.009 105
  101.0 23.941 48
  103.0 17.441 35
  105.0 45.197 90
  110.0 13.229 26
  111.0 55.649 111
  112.0 19.806 39
  113.0 54.505 108
  114.0 19.806 39
  117.0 28.274 56
  123.0 34.012 68
  124.0 18.524 37
  125.0 41.779 83
  126.0 24.383 48
  127.0 49.500 98
  128.0 17.685 35
  139.0 23.468 47
  140.0 10.345 21
  141.0 37.537 75
  153.0 19.516 39
  155.0 27.618 55
  167.0 10.162 20
  169.0 22.613 45
  183.0 19.119 38
  197.0 20.508 41
  211.0 10.360 21
  236.0 15.579 31
  256.0 10.513 21
  257.0 10.055 20
  278.0 23.941 48
  280.0 10.498 21
  281.0 29.465 59
  353.0 4.089 8
  354.0 3.387 7
  355.0 1.998 4
  357.0 2.090 4
  367.0 0.823 2
  368.0 10.910 22
  369.0 5.523 11
  370.0 0.930 2
  378.0 0.823 2
  379.0 0.946 2
  380.0 1.190 2
  381.0 8.529 17
  382.0 6.378 13
  383.0 503.059 999
  384.0 137.850 274
  385.0 22.415 45
  386.0 3.448 7
  394.0 2.212 4
  395.0 6.713 13
  396.0 6.179 12
  397.0 39.978 79
  398.0 13.153 26
  399.0 2.929 6
  409.0 0.991 2
  410.0 1.464 3
  412.0 1.297 3
  415.0 12.451 25
  416.0 4.562 9
  620.0 0.976 2
  634.0 13.580 27
  635.0 6.515 13
  636.0 2.319 5
  679.0 1.541 3
  680.0 0.885 2
  693.0 0.869 2
  694.0 1.266 3
//