MassBank Record: CA000175



 Vitamin K1; FAB-EBEB; MS2; m/z: 457.37; [M+Li]*+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CA000175
RECORD_TITLE: Vitamin K1; FAB-EBEB; MS2; m/z: 457.37; [M+Li]*+
DATE: 2016.01.19 (2007.03.15, 2011.05.10)
AUTHORS: Akimoto NGraduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development, 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] CA000175.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$LINK: PUBCHEM 5280483 CH$LINK: INCHIKEY MBWXNTAXLNYFJB-LKUDQCMESA-N
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$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA+LiI AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel
MS$FOCUSED_ION: BASE_PEAK 457.3471 MS$FOCUSED_ION: PRECURSOR_M/Z 457.37 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Li]+*
PK$SPLASH: splash10-0a4i-0132900000-de9d5fdd2f457056dcbc PK$NUM_PEAK: 151 PK$PEAK: m/z int. rel.int. 6.0003 0.10 1 7.0009 3.01 30 26.9951 0.24 2 29.0016 0.34 3 38.9765 0.19 2 40.9828 0.56 6 42.9932 0.77 8 52.9569 0.13 1 54.9755 0.42 4 56.9830 0.68 7 66.9557 0.14 1 68.9736 0.29 3 70.9667 0.34 3 75.9067 0.17 2 76.9350 0.25 2 78.9378 0.10 1 84.9683 0.13 1 88.9493 0.10 1 90.9528 0.17 2 103.9392 0.18 2 104.9364 0.18 2 114.9233 0.27 3 121.9420 0.40 4 126.9177 0.14 1 127.9211 0.26 3 128.9209 0.10 1 138.9447 0.12 1 140.9778 0.16 2 149.9468 0.20 2 150.9837 0.16 2 151.9789 0.30 3 152.9404 0.19 2 163.9597 0.16 2 164.9795 0.37 4 165.9774 0.18 2 166.9628 0.21 2 175.9946 0.14 1 176.9090 0.28 3 177.9448 0.76 8 178.9620 0.71 7 179.9497 0.84 8 180.9848 0.23 2 186.9523 0.21 2 188.9566 0.20 2 189.9600 0.14 1 190.9397 1.26 13 191.9561 5.49 55 192.9633 0.75 7 193.9190 0.22 2 194.9560 0.21 2 196.9674 0.17 2 201.0230 0.17 2 202.0244 0.17 2 202.9679 1.60 16 203.9858 1.64 16 205.0004 0.68 7 205.9754 0.27 3 206.9799 0.64 6 208.0042 0.19 2 209.0301 0.50 5 211.0551 0.15 1 213.0317 0.16 2 214.0251 0.25 2 215.0056 0.26 3 215.9986 0.67 7 217.0125 1.43 14 218.0219 0.34 3 219.0268 0.28 3 220.0150 0.11 1 221.0255 0.39 4 222.0155 0.21 2 223.0315 0.20 2 223.9942 0.20 2 225.0096 0.21 2 227.0231 0.70 7 228.0455 0.38 4 229.0305 0.34 3 230.0133 0.75 7 231.0159 10.09 101 232.0054 1.11 11 233.0306 0.32 3 235.0635 0.12 1 242.0688 0.14 1 242.9956 0.17 2 243.9935 0.47 5 245.0321 2.81 28 246.0331 5.78 58 247.0245 0.33 3 257.0623 0.14 1 258.0581 0.13 1 259.0627 2.21 22 260.0627 0.42 4 261.0861 0.11 1 262.1295 0.11 1 263.1485 0.12 1 271.1149 0.13 1 272.0711 0.21 2 273.0631 6.28 63 274.0762 0.38 4 275.0784 0.20 2 287.1006 0.39 4 300.1124 0.14 1 301.0947 3.70 37 302.1079 0.82 8 314.1359 0.15 1 315.1274 2.99 30 316.1438 0.52 5 317.1591 0.13 1 327.2111 0.14 1 329.1607 2.01 20 330.1604 0.62 6 331.1140 0.16 2 343.1725 4.70 47 344.1736 0.51 5 345.1650 0.21 2 353.2892 0.15 1 355.1590 0.14 1 356.1665 0.12 1 357.1988 0.39 4 369.1588 0.14 1 370.2632 0.14 1 371.1966 5.92 59 372.1944 1.23 12 373.2337 0.17 2 385.2195 2.48 25 386.2141 0.87 9 387.1836 0.21 2 397.2271 0.13 1 399.2205 3.03 30 400.2539 0.79 8 401.2464 0.20 2 405.3029 0.12 1 413.2400 2.97 30 414.2609 1.30 13 415.2433 0.17 2 426.3057 0.12 1 427.2682 0.30 3 429.2939 0.29 3 432.4437 0.18 2 433.3199 0.25 2 438.3636 0.17 2 439.3492 1.42 14 440.2865 0.28 3 441.2698 6.21 62 442.3163 3.94 39 443.3014 0.15 1 449.5341 0.18 2 455.2733 3.36 34 456.2996 11.71 117 457.3471 99.97 999 459.2761 0.88 9 //