ACCESSION: MSBNK-JEOL_Ltd-JEL00002
RECORD_TITLE: Tristealin; MALDI-TOFTOF; MS2; CE: 20kV; [M+Na]+
DATE: 2016.01.19 (Created 2012.06.18)
AUTHORS: JEOL Ltd.
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (c) 2012 JEOL Ltd.

CH$NAME: Tristealin
CH$NAME: TAG(18:0,18:0,18:0)
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₅₇H₁₁₀O₆
CH$EXACT_MASS: 890.83024
CH$SMILES: C(CCCCCCCCCCCCCCC)CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3
CH$LINK: INCHIKEY DCXXMTOCNZCJGO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8047503
CH$LINK: PUBCHEM CID:11146

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 913.81946

PK$SPLASH: splash10-00di-9000103310-fa84ab3c5541ee8c82c3
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  22.98925 3165781 999
  27.14896 14306 5
  29.07938 33996 11
  41.05995 77866 25
  43.05178 175691 55
  53.03020 14985 5
  55.09343 74088 23
  57.05882 185410 59
  69.08428 44852 14
  71.09421 88946 28
  79.05143 28487 9
  82.06809 16521 5
  83.11149 41918 13
  85.14265 57212 18
  95.12890 11974 4
  97.16445 22526 7
  109.14117 16833 5
  181.13366 13617 4
  195.12496 13295 4
  253.15021 18555 6
  267.26599 13732 4
  333.36307 49970 16
  347.31390 79878 25
  349.30614 21914 7
  395.39647 28516 9
  405.36953 116884 37
  407.33927 12212 4
  419.39469 173535 55
  421.33356 11893 4
  433.39424 20846 7
  447.47087 23512 7
  449.39409 12096 4
  461.49532 21134 7
  463.57467 13216 4
  475.44863 52295 17
  477.41194 142794 45
  489.52452 35815 11
  491.31979 55211 17
  493.49500 17110 5
  503.60419 21805 7
  505.48964 35715 11
  517.52632 13924 4
  519.46699 67374 21
  531.51003 14924 5
  533.47700 55649 18
  547.48736 48394 15
  549.72824 13970 4
  559.73084 12552 4
  561.50751 48830 15
  575.54443 44942 14
  587.60028 12329 4
  589.56988 59286 19
  603.59143 63533 20
  605.60980 15827 5
  607.64485 348049 110
  610.40165 18253 6
  612.06375 16418 5
  615.56948 13591 4
  617.64820 62170 20
  618.70298 12082 4
  620.71461 13126 4
  629.61769 649081 205
  631.55605 83214 26
  632.80193 25058 8
  640.18078 19467 6
  645.65115 71825 23
  647.68940 27209 9
  652.04285 21874 7
  655.20690 12170 4
  657.18536 16175 5
  659.55963 49266 16
  667.61585 19366 6
  671.47821 19220 6
  673.62864 51506 16
  685.63334 11988 4
  687.83162 28728 9
  688.60498 19785 6
  689.70431 13365 4
  699.67229 14705 5
  701.67750 625573 197
  704.98478 13010 4
  708.84845 19761 6
  710.47050 16878 5
  714.14122 24198 8
  715.68274 103824 33
  716.74240 11856 4
  727.43963 11604 4
  729.68298 56175 18
  731.10955 17514 6
  743.72230 151882 48
  757.75868 131670 42
  760.32574 12118 4
  769.58917 18859 6
  771.79654 139983 44
  785.83262 119320 38
  799.76920 127642 40
  813.72016 109177 34
  817.99743 14117 4
  827.79507 124485 39
  841.76313 100866 32
  847.11492 11512 4
  849.07731 12927 4
  855.64988 78215 25
  867.53025 15424 5
  869.58183 90937 29
  883.66581 93700 30
  889.34746 12825 4
  897.75117 28308 9
//