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 (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] 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$LINK: PUBCHEM 5280483
AC$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 //