MassBank Record: MSBNK-Kyoto_Univ-CA000175
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
//
system version 2.2.6-SNAPSHOT
