ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009552
RECORD_TITLE: SQUALENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: SQUALENE
CH$NAME: 2,6,10,15,19,23-HEXAMETHYL-2,6,10,14,18,22-TETRACOSAHEXAENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₀H₅₀
CH$EXACT_MASS: 410.39125
CH$SMILES: C(CC=C(C)C)C(C)=C(CCC(C)=C(CCC([H])=C(CCC([H])=C(CCC=C(C)C)C)C)[H])[H]
CH$IUPAC: InChI=1S/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
CH$LINK: CAS 111-02-4
CH$LINK: INCHIKEY YYGNTYWPHWGJRM-AAJYLUCBSA-N
CH$LINK: COMPTOX DTXSID0026044

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-015i-9500000000-63fc959bf17e2f6e0381
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  18 6.78 68
  27 1.32 13
  28 11.49 115
  29 2.15 22
  32 3.32 33
  39 2.7 27
  40 1.08 11
  41 24.85 249
  42 1.51 15
  43 4.67 47
  53 3.99 40
  55 6.81 68
  56 1.07 11
  57 4.08 41
  67 9.32 93
  68 12 120
  69 99.99 999
  70 6.31 63
  71 2.35 24
  77 1.71 17
  79 3.77 38
  80 2.97 30
  81 62.72 627
  82 9.25 93
  83 4.39 44
  91 2.7 27
  92 2.4 24
  93 10.94 109
  94 7.95 80
  95 17.51 175
  96 2.4 24
  97 2.87 29
  105 3.02 30
  106 1.56 16
  107 8.79 88
  108 3.21 32
  109 12.07 121
  110 1.89 19
  111 2.2 22
  119 4.66 47
  120 1.8 18
  121 14.62 146
  122 4.69 47
  123 13.86 139
  124 1.95 20
  133 3.22 32
  134 4.35 44
  135 9.97 100
  136 28.47 285
  137 25.66 257
  138 2.91 29
  145 1.01 10
  147 4.55 46
  148 2.4 24
  149 13.1 131
  150 3.45 35
  151 1.11 11
  161 3.64 36
  162 2.31 23
  163 3.52 35
  167 1.3 13
  175 4.31 43
  176 1.66 17
  177 3.57 36
  189 3.66 37
  190 1.9 19
  191 6.09 61
  192 6.92 69
  193 1.16 12
  203 4.87 49
  204 2.01 20
  205 3.19 32
  217 2.18 22
  218 2.4 24
  231 2.97 30
  273 2.4 24
  299 1.74 17
  328 1.99 20
  341 6.91 69
  342 1.94 19
  367 2.27 23
  410 6.03 60
  411 2.16 22
//