MassBank Record: CA000176



 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) \n

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: 450.34978 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: 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 //