MassBank Record: UO000003

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2,3-di-O-Phytanyl-sn-glycerol acetate; EI-B; MS
Mass Spectrum
Chemical Structure
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ACCESSION: UO000003
RECORD_TITLE: 2,3-di-O-Phytanyl-sn-glycerol acetate; EI-B; MS
DATE: 2016.01.19 (2009.05.29, 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 //