MassBank Record: MSBNK-Kyoto_Univ-CA000176
ACCESSION: MSBNK-Kyoto_Univ-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$LINK: PUBCHEM
CID:5280483
CH$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$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA+NaI
AC$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
//
