ACCESSION: MSBNK-NILU-NL0005
RECORD_TITLE: 8:2 FTI; GC-EI-FT; MS; Positive
DATE: 2023.09.07
AUTHORS: MILK, NILU
LICENSE: CC BY
COPYRIGHT: MILK, NILU

CH$NAME: 8:2 FTI
CH$NAME: 2-(perfluorooctyl)ethyl iodide
CH$COMPOUND_CLASS: Non-Natural Product; Fluoroalkyl iodide
CH$FORMULA: C₁₀H₄F₁₇I
CH$EXACT_MASS: 573.90863
CH$SMILES: C(CI)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/C10H4F17I/c11-3(12,1-2-28)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2

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 993.4733

MS$FOCUSED_ION: BASE_PEAK 140.9196

PK$SPLASH: splash10-004i-0900010000-71d6e06254dfa730de71
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  50.01516 2735 1
  51.00415 287300 142
  51.02296 2947 1
  56.04953 5069 2
  65.0386 10830 5
  66.04199 11807 6
  67.05426 3552 2
  69.06992 2569 1
  70.07776 13920 7
  73.04686 21639 11
  74.98775 21746 11
  78.00497 6248 3
  79.0022 2231 1
  79.05427 10450 5
  80.0621 20547 10
  81.01763 2551 1
  81.03356 4871 2
  81.06994 16280 8
  83.08557 28986 14
  88.01831 11359 6
  88.95103 7811 4
  89.01981 14971 7
  92.99481 25940 13
  94.05267 3157 2
  95.01041 71952 35
  96.00425 13345 7
  96.02067 9866 5
  96.98971 131624 65
  97.10131 8834 4
  98.10909 2384 1
  104.04955 9027 4
  105.99922 12755 6
  108.01823 45081 22
  108.06831 3473 2
  108.09342 7909 4
  109.02606 44678 22
  111.11691 9760 5
  111.99311 45926 23
  113.00098 112518 55
  115.01665 90301 44
  116.9959 148819 73
  117.9902 2629 1
  118.99157 415287 205
  119.01043 150972 74
  119.06049 8248 4
  119.9976 19039 9
  120.06828 2092 1
  123.08052 2560 1
  126.90401 1607491 792
  127.01662 265324 131
  127.05436 5191 3
  127.91182 1794594 884
  128.07548 2641 1
  129.04482 2608 1
  130.99155 1494001 736
  131.06047 2881 1
  132.08089 7910 4
  133.0136 41705 21
  135.01048 12056 6
  137.00854 47876 24
  137.04178 2524 1
  137.13254 2131 1
  138.98785 3434 2
  139.01663 54249 27
  140.04956 3110 2
  140.91963 2027932 999
  142.99153 57564 28
  145.0072 130240 64
  145.07606 3751 2
  146.93849 4838 2
  146.98644 23901 12
  147.06564 6650 3
  147.11685 5784 3
  149.98991 6845 3
  151.02411 40071 20
  151.05431 3192 2
  152.91968 19292 10
  153.92757 40132 20
  154.93524 994405 490
  154.98257 16704 8
  155.00026 19783 10
  155.08556 12157 6
  157.00719 111090 55
  158.91019 235901 116
  162.96976 10070 5
  162.99774 25921 13
  163.05428 2476 1
  168.98831 283404 140
  169.00728 47147 23
  170.09653 2358 1
  171.01396 3664 2
  171.03157 2316 1
  177.01347 83092 41
  180.08075 6510 3
  180.94395 2715 1
  180.98825 228188 112
  186.99786 10505 5
  189.02188 51096 25
  190.07774 3420 2
  194.99602 76415 38
  202.91638 140956 69
  204.93227 120302 59
  207.01354 86617 43
  207.10193 2826 1
  212.98778 28096 14
  219.00418 38485 19
  224.99445 77998 38
  230.00114 2198 1
  230.98524 114572 56
  230.99831 38230 19
  251.0047 7480 4
  268.99637 152829 75
  281.0513 225006 111
  282.05081 45574 22
  283.03064 17259 9
  283.04804 31601 16
  312.98825 242789 120
  341.01782 2411 1
  356.99451 196957 97
  362.98511 257265 127
  377.00046 194105 96
  380.97562 223800 110
  426.99719 917620 452
  573.90918 1306515 644
  574.91382 134750 66
//