MassBank Record: JEL00005



 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JEL00005
RECORD_TITLE: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine; MALDI-TOFTOF; MS2; CE: 20kV; [M+H]+
DATE: 2016.01.19 (2012.06.18)
AUTHORS: , JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine CH$NAME: Phosphatidyl choline(16:0,18:1) CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C42H82NO8P CH$EXACT_MASS: 759.57781 CH$SMILES: C(CCCCCCCCCCCC)CCC(OCC([H])(OC(=O)CCCCCCCC=CCCCCCCCC)COP(OCC[N+1](C)(C)C)([O-1])=O)=O CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 CH$LINK: INCHIKEY WTJKGGKOPKCXLL-VYOBOKEXSA-N
AC$INSTRUMENT: JMS-S3000 AC$INSTRUMENT_TYPE: MALDI-TOFTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_M/Z 760.58508
PK$SPLASH: splash10-001i-6910000000-ff2f1026b49ef0de734a PK$NUM_PEAK: 100 PK$PEAK: m/z int. rel.int. 15.08759 13580 2 27.03449 21198 4 27.14793 23334 4 28.07888 23783 4 29.05582 70163 13 30.04728 17111 3 39.07922 38284 7 41.06015 159683 29 42.08221 128285 23 43.06309 233996 43 44.05738 25567 5 45.09151 23092 4 54.03993 20659 4 55.06185 225285 41 56.10221 47873 9 57.08350 205422 37 58.08852 845210 154 59.08728 699926 127 60.10531 117793 21 67.08855 48226 9 69.10031 118373 22 70.09860 72109 13 71.10298 260482 47 72.11131 142743 26 73.15137 18199 3 79.12572 15441 3 81.11514 55512 10 82.15794 14151 3 83.12678 87131 16 84.13520 17744 3 85.12994 32638 6 86.15096 445115 81 95.14391 34615 6 97.16900 30830 6 99.08125 51863 9 102.15622 22464 4 104.17846 89439 16 125.11577 186438 34 150.19194 29429 5 155.13423 25350 5 165.20716 22548 4 166.16457 463094 84 167.16157 22887 4 168.17205 65767 12 182.14956 35940 7 184.17442 5491594 999 185.10613 16777 3 209.14546 39124 7 210.16707 26748 5 222.14767 60483 11 224.16658 500237 91 226.14054 202067 37 238.16507 16140 3 239.30196 26870 5 240.15646 36965 7 265.37411 12115 2 282.18922 30147 5 296.23780 31335 6 313.35525 16916 3 324.23070 12847 2 354.20358 62071 11 367.32581 12919 2 368.18781 18925 3 393.37211 12907 2 394.24474 15361 3 396.29374 13123 2 410.28078 31878 6 424.25840 20270 4 448.48098 17427 3 452.41335 14737 3 465.35342 13908 3 466.40528 12797 2 477.43437 12909 2 478.39614 34808 6 480.37780 17839 3 494.39998 29381 5 496.46025 45639 8 504.44983 19758 4 520.40644 12453 2 522.49063 22650 4 537.42258 17502 3 550.44017 129883 24 563.45155 64092 12 564.41294 21543 4 576.44787 108169 20 577.61332 59515 11 590.48216 23284 4 592.48276 13355 2 606.47213 56325 10 618.43257 23556 4 632.47923 25546 5 646.51178 19366 4 660.52319 15704 3 661.54025 65917 12 674.55565 31580 6 688.59259 17855 3 702.44248 12523 2 716.39174 17396 3 731.40277 13080 2 744.49629 12656 2 //