MassBank Record: CA000176

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Vitamin K1; FAB-EBEB; MS2; m/z: 473.34; [M+Na]*+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CA000176
RECORD_TITLE: Vitamin K1; FAB-EBEB; MS2; m/z: 473.34; [M+Na]*+
DATE: 2016.01.19 (Created 2007.03.15, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000176.jpg

CH$NAME: Vitamin K1
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C31H46O2
CH$EXACT_MASS: 450.34978000000000974978320300579071044921875
CH$SMILES: C(C)(CCCC(C)CCCC(C)C)CCCC(C)=CCc(c(=O)1)c(C)c(=O)c(c2)c1ccc2
CH$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+
CH$LINK: CHEMSPIDER 4444124
CH$LINK: INCHIKEY MBWXNTAXLNYFJB-LKUDQCMESA-N
CH$LINK: KEGG C02059 D00148
CH$LINK: PUBCHEM 5280483

AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA+NaI
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel

MS$FOCUSED_ION: BASE_PEAK 473.3673
MS$FOCUSED_ION: PRECURSOR_M/Z 473.34
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+*

PK$SPLASH: splash10-00di-5010900000-905ea75bc96709629afa
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  22.9570 50.96 509
  26.9942 0.76 8
  27.9885 0.15 1
  28.9985 1.00 10
  37.9815 0.18 2
  38.9836 0.98 10
  39.9901 0.13 1
  40.9959 2.57 26
  42.0017 0.38 4
  43.0071 3.97 40
  49.9755 0.37 4
  50.9697 0.41 4
  52.9846 0.57 6
  53.9783 0.10 1
  54.9947 2.12 21
  56.0028 0.46 5
  57.0106 2.35 23
  61.9674 0.17 2
  62.9732 0.33 3
  64.9700 0.27 3
  66.9906 0.56 6
  67.9883 0.24 2
  68.9945 0.87 9
  70.0071 0.14 1
  71.0156 1.02 10
  73.9463 0.16 2
  74.9559 0.23 2
  75.9609 0.56 6
  76.9729 0.71 7
  78.9835 0.35 3
  80.9828 0.27 3
  83.0061 0.33 3
  85.0138 0.34 3
  87.9561 0.11 1
  88.9843 0.16 2
  90.9917 0.54 5
  93.0097 0.19 2
  95.0165 0.13 1
  97.0139 0.16 2
  100.9958 0.11 1
  101.9848 0.12 1
  102.9917 0.11 1
  103.9639 0.36 4
  104.9740 0.43 4
  113.0128 0.10 1
  114.9859 0.65 6
  125.9639 0.12 1
  126.9717 0.29 3
  127.9830 0.55 5
  128.9860 0.18 2
  132.9361 0.22 2
  139.0037 0.28 3
  140.9803 0.28 3
  150.9982 0.15 1
  152.0151 0.49 5
  153.0255 0.26 3
  155.0198 0.14 1
  157.0375 0.26 3
  165.0254 0.66 7
  166.0286 0.16 2
  167.0372 0.13 1
  168.0779 0.11 1
  169.0311 0.14 1
  173.0501 0.11 1
  177.0336 0.13 1
  178.0281 0.45 4
  179.0486 0.29 3
  180.0382 0.13 1
  181.0136 0.49 5
  186.0006 0.28 3
  187.0132 0.50 5
  189.0361 0.16 2
  191.0672 0.16 2
  193.0414 0.15 1
  194.0084 0.29 3
  195.0187 0.40 4
  195.9938 0.24 2
  197.0087 0.50 5
  198.0289 0.38 4
  199.0213 0.24 2
  202.0834 0.16 2
  203.1144 0.12 1
  205.0338 0.11 1
  207.0137 0.17 2
  208.0147 0.80 8
  209.0321 0.54 5
  210.0401 0.34 3
  211.0546 0.34 3
  213.0947 0.10 1
  215.0720 0.16 2
  219.0549 0.25 2
  220.0898 0.16 2
  221.0608 0.28 3
  222.0384 0.14 1
  223.0545 0.43 4
  224.0797 0.77 8
  225.0792 0.92 9
  226.0259 0.14 1
  233.0709 0.16 2
  235.0759 0.20 2
  237.0635 0.22 2
  238.0559 0.14 1
  239.1152 0.25 2
  245.0677 0.11 1
  247.0566 1.16 12
  248.0557 0.42 4
  249.0626 0.22 2
  250.0809 0.10 1
  251.0684 0.11 1
  261.0860 0.40 4
  262.0879 3.40 34
  263.1311 0.19 2
  275.1062 0.38 4
  276.0816 0.29 3
  277.0809 0.14 1
  278.0867 0.16 2
  289.0870 1.45 14
  290.1189 0.26 3
  317.1331 0.57 6
  318.1319 0.39 4
  331.1803 0.48 5
  332.1697 0.49 5
  345.2009 0.43 4
  346.2067 0.79 8
  359.1959 1.43 14
  360.1960 0.64 6
  386.2529 0.12 1
  387.2133 1.00 10
  388.2418 1.66 17
  401.2139 0.47 5
  402.2691 0.80 8
  415.2546 0.47 5
  416.2594 0.96 10
  429.2706 0.64 6
  430.3031 1.30 13
  455.4308 0.13 1
  457.2878 0.69 7
  458.3109 2.78 28
  472.3306 10.25 102
  473.3673 99.97 999
//