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MassBank Record: MSBNK-Kyoto_Univ-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)

ACCESSION: MSBNK-Kyoto_Univ-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$LINK: PUBCHEM CID:5280483
CH$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
//

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