ACCESSION: MSBNK-NILU-NL0007
RECORD_TITLE: 8:3-FT(OH)2; GC-EI-FT; MS; Positive
DATE: 2024.08.05
AUTHORS: MILK, NILU
LICENSE: CC BY
COPYRIGHT: MILK, NILU

CH$NAME: 8:3-FT(OH)2
CH$NAME: 1H,1H,2H,3H,3H-Perfluoroundecan-1,2-diol
CH$COMPOUND_CLASS: Non-Natural Product; Polyfluoroalcohol
CH$FORMULA: C₁₁H₇F₁₇O₂
CH$EXACT_MASS: 494.01746
CH$SMILES: C(C(CO)O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
CH$IUPAC: InChI=1S/C11H7F17O2/c12-4(13,1-3(30)2-29)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,29-30H,1-2H2

AC$INSTRUMENT: Thermo Scientific Q Exactive GC Hybrid Quadrupol-Orbitrap
AC$INSTRUMENT_TYPE: GC-EI-FT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 250 C
AC$CHROMATOGRAPHY: KOVATS_RTI 854.6895

MS$FOCUSED_ION: BASE_PEAK 107.0303

PK$SPLASH: splash10-0a4i-5900000000-4befb506452c9ea02ca2
PK$NUM_PEAK: 145
PK$PEAK: m/z int. rel.int.
  51.00413 4905934 27
  51.02299 406971 2
  55.01791 356030 2
  57.01355 2739256 15
  57.03352 6986978 38
  58.02139 320129 2
  58.03691 308606 2
  59.02922 27335894 150
  60.03257 1512185 8
  61.00846 524381 3
  64.01197 1994290 11
  65.01977 3256494 18
  66.99903 194515 1
  68.9947 57612948 316
  69.01354 307191 2
  69.99809 745642 4
  70.0214 199934 1
  70.99281 197036 1
  71.0292 3983819 22
  72.03257 209322 1
  73.00848 957100 5
  73.99631 238819 1
  75.00414 6865459 38
  76.01196 2395479 13
  77.01974 30679728 168
  78.02316 1669356 9
  79.03544 2445886 13
  80.99474 407822 2
  81.01476 363844 2
  82.00255 392780 2
  83.01036 1122048 6
  87.00417 223952 1
  87.02416 1207059 7
  88.01198 1636308 9
  88.03197 619915 3
  89.01977 8673501 48
  90.02766 2156070 12
  90.99908 2543610 14
  91.03546 4048855 22
  92.99476 6338898 35
  94.00259 784386 4
  95.01035 17141734 94
  96.01373 622543 3
  96.98969 3341544 18
  99.00421 383596 2
  99.9931 17128742 94
  100.99655 615784 3
  101.01985 2750560 15
  102.02316 298173 2
  104.00687 308592 2
  105.01477 203272 1
  106.00258 549314 3
  107.01035 2059406 11
  107.03035 182394096 999
  107.05062 487052 3
  108.01823 2630802 14
  108.03371 9158518 50
  109.02606 7630920 42
  109.03468 536294 3
  110.02943 283395 2
  111.00533 754653 4
  111.99315 1267566 7
  113.00095 6463922 35
  114.00439 282142 2
  115.01664 875429 5
  116.99586 1069889 6
  117.01473 464848 3
  118.02255 459869 3
  118.99149 25182876 138
  119.01041 3679842 20
  119.99493 550376 3
  120.01823 1715477 9
  121.02605 1188121 7
  121.99748 509413 3
  123.00529 439369 2
  123.99316 497770 3
  125.00101 355601 2
  126.0088 1564986 9
  127.01661 3380593 19
  130.9915 50401448 276
  131.9949 1740757 10
  133.00719 1495060 8
  137.00098 2710817 15
  138.0088 419441 2
  138.02876 238311 1
  139.0166 3293630 18
  140.02444 858047 5
  142.99155 1496276 8
  143.99936 554932 3
  145.00719 2668380 15
  148.01305 341280 2
  149.98993 471270 3
  150.00879 478007 3
  151.01662 1100556 6
  152.02443 215978 1
  154.99147 218826 1
  157.00717 2356837 13
  158.01511 316062 2
  159.02277 374391 2
  161.9899 1899242 10
  162.99771 1566998 9
  168.98827 6213549 34
  169.00716 1083872 6
  169.99164 218564 1
  170.01498 1673872 9
  171.0228 253698 1
  174.99774 949571 5
  177.01332 231921 1
  180.98825 6659324 36
  181.00716 511093 3
  181.99159 269827 1
  186.99777 315083 2
  189.01338 510251 3
  190.0211 187604 1
  192.98837 325182 2
  195.00392 491891 3
  198.00992 224074 1
  200.00557 208477 1
  201.01337 613428 3
  207.004 534932 3
  212.99452 481231 3
  219.00398 322777 2
  220.01183 402517 2
  224.99454 522637 3
  230.9852 2067444 11
  231.00409 506547 3
  236.99464 596016 3
  242.98529 300264 2
  251.01012 225104 1
  257.00095 247060 1
  262.99149 211123 1
  269.00107 413918 2
  274.99155 659086 4
  280.98206 598866 3
  294.99762 225376 1
  312.98816 334919 2
  318.99747 217104 1
  324.98807 342676 2
  330.97879 190495 1
  339.00375 731825 4
  344.99429 465979 3
  362.98486 531120 3
  389.0007 332827 2
  460.98309 684427 4
  476.00626 1415326 8
//