ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006239
RECORD_TITLE: VITAMIN K1; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: VITAMIN K1
CH$NAME: PHYLLOQUINONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₁H₄₆O₂
CH$EXACT_MASS: 450.34978
CH$SMILES: c(c1CC=C(CCCC(CCCC(CCCC(C)C)([H])C)([H])C)C)(=O)c(c2)c(ccc2)c(=O)c(C)1
CH$IUPAC: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1
CH$LINK: CAS 84-80-0
CH$LINK: INCHIKEY MBWXNTAXLNYFJB-NKFFZRIASA-N
CH$LINK: COMPTOX DTXSID8023472

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 12 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0udi-2540900000-d08585615fbc2418786a
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  41 0.68 7
  42 0.44 4
  43 1.82 18
  44 0.21 2
  55 1.12 11
  56 1.48 15
  57 5.09 51
  58 1.21 12
  59 0.65 7
  69 3.24 32
  70 1.23 12
  71 3.78 38
  81 1.43 14
  82 0.84 8
  83 2.58 26
  84 0.72 7
  85 2.07 21
  94 0.54 5
  95 1.58 16
  96 0.6 6
  97 2.19 22
  98 0.42 4
  99 0.49 5
  109 1.72 17
  110 0.68 7
  111 1.55 16
  112 0.46 5
  113 0.48 5
  123 0.92 9
  124 0.54 5
  125 0.77 8
  126 0.58 6
  137 0.52 5
  141 0.51 5
  158 0.68 7
  173 0.52 5
  174 1.26 13
  186 20.29 203
  187 11.22 112
  188 2.15 22
  189 0.3 3
  197 3.89 39
  198 31.31 313
  199 6.69 67
  200 2.7 27
  201 0.61 6
  209 0.63 6
  210 0.61 6
  211 2.29 23
  212 1.57 16
  213 0.89 9
  214 1.46 15
  215 0.3 3
  216 0.63 6
  222 0.5 5
  223 0.82 8
  224 1.4 14
  225 29.53 295
  226 14.59 146
  227 4.99 50
  228 0.92 9
  238 0.61 6
  239 2.48 25
  240 1.15 12
  241 3.48 35
  242 1.33 13
  253 0.61 6
  254 0.65 7
  267 0.8 8
  268 0.51 5
  432 0.41 4
  433 0.5 5
  434 0.52 5
  435 2.51 25
  436 1.05 11
  448 2.69 27
  449 1.76 18
  450 99.99 999
  451 34.47 345
  452 7.2 72
  453 1.1 11
//