MassBank Record: MSBNK-RIKEN_NPDepo-NGA00395
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00395
RECORD_TITLE: Ergocalciferol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal
COMMENT: Formula(Parent): C28H44O
COMMENT: Bottle Name:Calciferol
COMMENT: PRIME Parent Name:Calciferol
COMMENT: PRIME in-house No.:V0127
COMMENT: SubCategory_DNP: The sterols, Cholestanes
CH$NAME: Vitamin D2
CH$NAME: Ergocalciferol
CH$NAME: Viosterin
CH$NAME: Osteil
CH$NAME: Viosterol
CH$NAME: Ercalciol
CH$NAME: Irradiated ergosterol
CH$NAME: Condacaps
CH$NAME: Condocaps
CH$NAME: Condol
CH$NAME: Crtron
CH$NAME: Crystallina
CH$NAME: Daral
CH$NAME: (5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetraen-3-ol
CH$NAME: Davitin
CH$NAME: Deltalin
CH$NAME: Deratol
CH$NAME: Diactol
CH$NAME: Drisdol
CH$NAME: Ergorone
CH$NAME: Ertron
CH$NAME: Fortodyl
CH$NAME: Geltabs
CH$NAME: Hyperkil
CH$NAME: Irradiated ergosta-5,7,22-trien-3-beta-ol
CH$NAME: Metadee
CH$NAME: Mulsiferol
CH$NAME: Mykostin
CH$NAME: Oleovitamin D2
CH$NAME: Ostelin
CH$NAME: Rodinec
CH$NAME: Radsterin
CH$NAME: Sterogyl
CH$NAME: Vigantol
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C28H44O
CH$EXACT_MASS: 396.6623
CH$SMILES: C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)C1CCC2[C@H](C)/C=C/[C@H](C)C(C)C
CH$IUPAC: InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26?,27?,28+/m0/s1
CH$LINK: CAS
50-14-6
CH$LINK: CHEMSPIDER
4444351 4447436 11677228 16744267
CH$LINK: INCHIKEY
MECHNRXZTMCUDQ-DAZNFBTHSA-N
CH$LINK: PUBCHEM
CID:58855793
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-3952000000-c25ced135873f7b08c05
PK$NUM_PEAK: 830
PK$PEAK: m/z int. rel.int.
54.4 6.77 6
54.5 8.95 8
54.6 10.35 10
54.7 11.47 11
54.8 13.31 13
54.9 14.51 14
55.0 12.93 12
55.1 9.43 9
56.4 5.9 5
56.5 7.88 7
56.6 9.09 9
56.7 10.05 10
56.8 14.05 14
56.9 23.39 23
57.0 34.39 34
57.1 38.93 38
57.2 32.65 32
57.3 19.7 19
57.4 8.2 8
68.2 3.76 3
68.3 4.63 4
68.4 11.96 11
68.5 26.73 26
68.6 43.54 43
68.7 57.29 57
68.8 70.2 70
68.9 85.63 85
69.0 97.46 97
69.1 95.39 95
69.2 78.87 78
69.3 56.7 56
69.4 35.52 35
69.5 17.49 17
69.6 5.17 5
80.5 7.4 7
80.6 9.45 9
80.7 13.3 13
80.8 17.06 17
80.9 17.75 17
81.0 14.52 14
81.1 9.72 9
82.3 7.62 7
82.4 8.18 8
82.5 13.66 13
82.6 27.36 27
82.7 45.47 45
82.8 58.55 58
82.9 59.35 59
83.0 48.7 48
83.1 33.58 33
83.2 20.56 20
83.3 12.13 12
83.4 7.75 7
90.3 5.74 5
90.4 8.33 8
90.5 10.5 10
90.6 10.34 10
90.7 7.97 7
94.7 5.28 5
94.8 7.87 7
94.9 11.79 11
95.0 14.92 14
95.1 15.28 15
95.2 12.44 12
95.3 8.19 8
96.5 3.93 3
96.6 7.91 7
96.7 16.15 16
96.8 24.11 24
96.9 25.47 25
97.0 18.89 18
97.1 9.91 9
104.3 4.2 4
104.4 6.26 6
104.5 11.92 11
104.6 19.92 19
104.7 25.26 25
104.8 23.22 23
104.9 15.1 15
105.0 7.33 7
106.5 6.7 6
106.6 8.18 8
106.7 10.53 10
106.8 15.81 15
106.9 26.0 25
107.0 39.94 39
107.1 51.17 51
107.2 51.1 51
107.3 37.5 37
107.4 18.52 18
107.5 5.32 5
118.4 0.32 0
118.5 8.39 8
118.6 30.57 30
118.7 59.72 59
118.8 79.85 79
118.9 82.12 82
119.0 70.83 70
119.1 53.38 53
119.2 33.69 33
119.3 15.85 15
119.4 4.85 4
119.7 3.32 3
119.8 4.71 4
119.9 6.53 6
120.0 8.0 7
120.1 8.0 7
120.2 6.82 6
120.3 5.74 5
120.4 5.42 5
120.5 5.57 5
120.6 6.38 6
120.7 8.71 8
120.8 12.21 12
120.9 14.69 14
121.0 14.52 14
121.1 12.66 12
121.2 11.06 11
121.3 9.97 9
121.4 8.3 8
122.3 4.29 4
122.4 6.51 6
122.5 8.69 8
122.6 8.81 8
122.7 7.13 7
122.8 6.63 6
122.9 9.15 9
123.0 12.39 12
123.1 12.79 12
123.2 10.15 10
123.3 7.14 7
124.8 4.01 4
124.9 6.77 6
125.0 12.97 12
125.1 19.63 19
125.2 21.81 21
125.3 17.78 17
125.4 10.98 10
125.5 6.18 6
132.2 5.31 5
132.3 6.57 6
132.4 10.75 10
132.5 18.21 18
132.6 25.95 25
132.7 28.99 28
132.8 25.22 25
132.9 18.2 18
133.0 13.29 13
134.4 4.78 4
134.5 9.54 9
134.6 18.77 18
134.7 30.46 30
134.8 40.61 40
134.9 45.98 45
135.0 45.54 45
135.1 39.34 39
135.2 28.26 28
135.3 15.7 15
135.4 6.53 6
144.5 6.84 6
144.6 9.46 9
144.7 14.55 14
144.8 20.84 20
144.9 24.85 24
145.0 23.69 23
145.1 17.87 17
145.2 10.93 10
145.3 6.22 6
146.4 4.46 4
146.5 9.32 9
146.6 21.42 21
146.7 38.6 38
146.8 52.11 52
146.9 52.67 52
147.0 39.53 39
147.1 21.52 21
147.2 8.61 8
148.5 2.98 2
148.6 6.04 6
148.7 15.78 15
148.8 31.75 31
148.9 45.75 45
149.0 46.79 46
149.1 33.16 33
149.2 15.48 15
149.3 5.07 5
150.4 6.65 6
150.5 11.01 10
150.6 15.87 15
150.7 17.42 17
150.8 14.8 14
150.9 10.82 10
151.0 8.13 8
158.6 6.62 6
158.7 12.41 12
158.8 21.66 21
158.9 30.59 30
159.0 35.5 35
159.1 36.62 36
159.2 36.65 36
159.3 35.52 35
159.4 30.18 30
159.5 20.31 20
159.6 10.36 10
159.7 4.6 4
160.3 4.4 4
160.4 5.23 5
160.5 11.5 11
160.6 26.18 26
160.7 45.03 44
160.8 55.41 55
160.9 47.93 47
161.1 27.29 27
161.2 46.24 46
161.3 69.46 69
161.4 70.0 69
161.5 44.67 44
161.6 15.3 15
161.7 1.46 1
161.9 2.97 2
162.0 4.85 4
162.1 5.71 5
162.2 6.0 5
162.3 5.73 5
162.4 5.2 5
162.5 4.92 4
162.6 5.21 5
162.7 5.97 5
162.8 6.65 6
162.9 6.64 6
163.0 5.81 5
163.1 4.71 4
163.2 4.17 4
163.3 4.59 4
163.4 5.52 5
163.5 6.1 6
163.6 5.84 5
163.7 5.03 5
163.8 4.42 4
163.9 4.55 4
164.0 5.31 5
164.1 5.98 5
164.2 5.88 5
164.3 5.09 5
164.4 4.43 4
164.5 4.62 4
164.6 5.48 5
164.7 6.2 6
164.8 6.2 6
164.9 5.53 5
165.0 4.78 4
165.1 4.59 4
165.2 5.25 5
165.3 6.35 6
165.4 7.02 7
165.5 6.69 6
165.6 5.58 5
165.7 4.59 4
165.8 4.46 4
165.9 5.17 5
166.0 5.94 5
166.1 5.98 5
166.2 5.21 5
166.3 4.33 4
166.4 4.11 4
166.5 4.74 4
166.6 5.73 5
166.7 6.3 6
166.8 6.05 6
166.9 5.28 5
167.0 4.75 4
167.1 4.92 4
167.2 5.57 5
167.3 6.0 5
167.4 5.76 5
167.5 5.02 5
167.6 4.47 4
167.7 4.66 4
167.8 5.51 5
167.9 6.33 6
168.0 6.44 6
168.1 5.79 5
168.2 5.01 5
168.3 4.78 4
168.4 5.27 5
168.5 6.0 5
168.6 6.31 6
168.7 5.93 5
168.8 5.15 5
168.9 4.53 4
169.0 4.5 4
169.1 5.07 5
169.2 5.73 5
169.3 5.88 5
169.4 5.33 5
169.5 4.58 4
169.6 4.32 4
169.7 4.78 4
169.8 5.58 5
169.9 6.1 6
170.0 5.98 5
170.1 5.33 5
170.2 4.65 4
170.3 4.45 4
170.4 5.08 5
170.5 6.31 6
170.6 7.24 7
170.7 6.98 6
170.8 5.71 5
170.9 4.63 4
171.0 4.53 4
171.1 5.05 5
171.2 5.36 5
171.3 5.18 5
171.4 4.82 4
171.5 4.73 4
171.6 5.1 5
171.7 5.63 5
171.8 5.84 5
171.9 5.57 5
172.0 5.01 5
172.1 4.6 4
172.2 4.67 4
172.3 5.33 5
172.4 6.3 6
172.5 6.98 6
172.6 7.16 7
172.7 7.82 7
172.8 10.43 10
172.9 14.71 14
173.0 17.63 17
173.1 16.2 16
173.2 11.11 11
173.3 6.12 6
174.7 3.45 3
174.8 8.94 8
174.9 23.64 23
175.0 45.08 45
175.1 60.26 60
175.2 55.92 55
175.3 34.43 34
175.4 12.39 12
176.4 6.37 6
176.5 7.55 7
176.6 9.44 9
176.7 12.09 12
176.8 15.0 14
176.9 17.34 17
177.0 17.99 17
186.7 5.54 5
186.8 7.04 7
186.9 16.64 16
187.0 38.27 38
187.1 62.62 62
187.2 70.76 70
187.3 54.57 54
187.4 27.23 27
187.5 8.06 8
188.6 5.54 5
188.7 9.51 9
188.8 21.13 21
188.9 39.36 39
189.0 53.44 53
189.1 51.44 51
189.2 34.43 34
189.3 15.67 15
189.4 5.57 5
198.5 4.76 4
198.6 6.84 6
198.7 10.82 10
198.8 16.82 16
198.9 23.28 23
199.0 26.93 26
199.1 25.15 25
199.2 18.59 18
199.3 10.97 10
199.4 5.78 5
202.9 5.11 5
203.0 7.43 7
203.1 9.65 9
203.2 9.74 9
203.3 7.75 7
203.4 6.22 6
203.5 6.72 6
203.6 7.92 7
203.7 7.87 7
203.8 6.65 6
203.9 5.43 5
204.0 4.74 4
204.1 4.53 4
204.2 4.83 4
204.3 5.5 5
204.4 6.0 5
204.5 5.9 5
204.6 5.28 5
204.7 4.64 4
204.8 4.48 4
204.9 4.92 4
205.0 5.55 5
205.1 5.81 5
205.2 5.53 5
205.3 5.08 5
205.4 5.07 5
205.5 5.65 5
205.6 6.37 6
205.7 6.57 6
205.8 6.1 6
205.9 5.46 5
206.0 5.28 5
206.1 5.67 5
206.2 6.21 6
206.3 6.39 6
206.4 6.05 6
206.5 5.36 5
206.6 4.7 4
206.7 4.5 4
206.8 4.95 4
206.9 5.78 5
207.0 6.38 6
207.1 6.3 6
207.2 5.66 5
207.3 4.99 4
207.4 4.79 4
207.5 5.16 5
207.6 5.81 5
207.7 6.16 6
207.8 5.85 5
207.9 5.07 5
208.0 4.53 4
208.1 4.75 4
208.2 5.51 5
208.3 6.05 6
208.4 5.87 5
208.5 5.23 5
208.6 4.78 4
208.7 4.98 4
208.8 5.69 5
208.9 6.3 6
209.0 6.17 6
209.1 5.33 5
209.2 4.51 4
209.3 4.45 4
209.4 5.14 5
209.5 5.93 5
209.6 6.13 6
209.7 5.59 5
209.8 4.78 4
209.9 4.26 4
210.0 4.37 4
210.1 5.13 5
210.2 6.21 6
210.3 6.89 6
210.4 6.65 6
210.5 5.81 5
210.6 5.25 5
210.7 5.47 5
210.8 6.03 6
210.9 6.15 6
211.0 5.63 5
211.1 4.94 4
211.2 4.72 4
211.3 5.14 5
211.4 5.82 5
211.5 6.14 6
211.6 5.81 5
211.7 5.07 5
211.8 4.58 4
211.9 4.75 4
212.0 5.37 5
212.1 5.75 5
212.2 5.43 5
212.3 4.66 4
212.4 4.24 4
212.5 4.7 4
212.6 5.78 5
212.7 6.68 6
212.8 6.76 6
212.9 6.06 6
213.0 5.17 5
213.1 4.76 4
213.2 5.04 5
213.3 5.71 5
213.4 6.11 6
213.5 5.72 5
213.6 4.67 4
213.7 3.83 3
213.8 4.18 4
213.9 5.81 5
214.0 7.48 7
214.1 7.58 7
214.2 5.88 5
214.3 3.98 3
214.4 3.57 3
214.5 4.69 4
214.6 7.12 7
214.7 12.45 12
214.8 21.43 21
214.9 29.78 29
215.0 31.31 31
215.1 25.49 25
215.2 17.79 17
215.3 12.44 12
215.4 9.04 9
228.8 6.03 6
228.9 7.05 7
229.0 12.2 12
229.1 23.73 23
229.2 37.44 37
229.3 43.55 43
229.4 36.16 36
229.5 20.4 20
229.6 7.15 7
230.6 5.8 5
230.7 7.61 7
230.8 10.57 10
230.9 14.88 14
231.0 18.73 18
231.1 19.04 19
231.2 15.04 15
231.3 9.5 9
231.4 5.66 5
252.9 4.35 4
253.0 6.6 6
253.1 9.17 9
253.2 9.73 9
253.3 7.83 7
256.4 5.98 5
256.5 8.61 8
256.6 14.6 14
256.7 22.63 22
256.8 27.57 27
256.9 25.08 25
257.0 16.66 16
257.1 8.19 8
268.9 5.83 5
269.0 8.23 8
269.1 10.8 10
269.2 11.92 11
269.3 10.68 10
269.4 7.88 7
270.3 5.97 5
270.4 7.67 7
270.5 9.38 9
270.6 10.68 10
270.7 11.3 11
270.8 11.16 11
270.9 10.26 10
271.0 8.76 8
271.1 7.38 7
271.2 7.07 7
271.3 7.92 7
271.4 8.84 8
271.5 8.66 8
271.6 7.38 7
271.7 5.93 5
271.8 4.99 4
271.9 4.56 4
272.0 4.55 4
272.1 5.03 5
272.2 5.77 5
272.3 6.23 6
272.4 6.17 6
272.5 5.77 5
272.6 5.37 5
272.7 5.31 5
272.8 5.71 5
272.9 6.27 6
273.0 6.42 6
273.1 5.88 5
273.2 4.99 4
273.3 4.44 4
273.4 4.65 4
273.5 5.47 5
273.6 6.23 6
273.7 6.27 6
273.8 5.54 5
273.9 4.77 4
274.0 4.74 4
274.1 5.41 5
274.2 6.01 6
274.3 5.85 5
274.4 5.06 5
274.5 4.38 4
274.6 4.47 4
274.7 5.26 5
274.8 6.05 6
274.9 6.17 6
275.0 5.6 5
275.1 4.94 4
275.2 4.75 4
275.3 5.15 5
275.4 5.73 5
275.5 5.92 5
275.6 5.5 5
275.7 4.84 4
275.8 4.57 4
275.9 4.93 4
276.0 5.61 5
276.1 6.05 6
276.2 5.94 5
276.3 5.36 5
276.4 4.74 4
276.5 4.54 4
276.6 4.93 4
276.7 5.62 5
276.8 6.02 6
276.9 5.77 5
277.0 5.11 5
277.1 4.71 4
277.2 4.98 4
277.3 5.65 5
277.4 5.98 5
277.5 5.66 5
277.6 5.03 5
277.7 4.71 4
277.8 5.04 5
277.9 5.75 5
278.0 6.3 6
278.1 6.26 6
278.2 5.66 5
278.3 4.93 4
278.4 4.56 4
278.5 4.68 4
278.6 5.08 5
278.7 5.4 5
278.8 5.42 5
278.9 5.19 5
279.0 5.01 5
279.1 5.11 5
279.2 5.46 5
279.3 5.8 5
279.4 5.96 5
279.5 5.94 5
279.6 5.82 5
279.7 5.64 5
279.8 5.57 5
279.9 5.8 5
280.0 6.13 6
280.1 5.96 5
280.2 5.17 5
280.3 4.49 4
280.4 4.71 4
280.5 5.66 5
280.6 6.43 6
280.7 6.28 6
280.8 5.33 5
280.9 4.46 4
281.0 4.43 4
281.1 5.26 5
281.2 6.17 6
281.3 6.31 6
281.4 5.56 5
281.5 4.58 4
281.6 4.2 4
281.7 4.71 4
281.8 5.64 5
281.9 6.17 6
282.0 5.87 5
282.1 5.04 5
282.2 4.48 4
282.3 4.79 4
282.4 5.8 5
282.5 6.65 6
282.6 6.57 6
282.7 5.62 5
282.8 4.65 4
282.9 4.51 4
283.0 5.24 5
283.1 6.15 6
283.2 6.46 6
283.3 5.92 5
283.4 5.01 5
283.5 4.47 4
283.6 4.67 4
283.7 5.34 5
283.8 5.85 5
283.9 5.77 5
284.0 5.19 5
284.1 4.64 4
284.2 4.64 4
284.3 5.21 5
284.4 5.82 5
284.5 5.97 5
284.6 5.68 5
284.7 5.41 5
284.8 5.55 5
284.9 6.08 6
285.0 6.64 6
285.1 6.68 6
285.2 6.01 6
285.3 5.03 5
285.4 4.42 4
285.5 4.59 4
285.6 5.25 5
285.7 5.78 5
285.8 5.72 5
285.9 5.14 5
286.0 4.55 4
286.1 4.45 4
286.2 4.95 4
286.3 5.65 5
286.4 6.01 6
286.5 5.72 5
286.6 5.07 5
286.7 4.77 4
286.8 5.32 5
286.9 6.41 6
287.0 7.07 7
287.1 6.61 6
287.2 5.39 5
287.3 4.43 4
287.4 4.39 4
287.5 5.08 5
287.6 5.81 5
287.7 5.98 5
287.8 5.45 5
287.9 4.65 4
288.0 4.27 4
288.1 4.68 4
288.2 5.55 5
288.3 6.06 6
288.4 5.65 5
288.5 4.64 4
288.6 3.97 3
288.7 4.24 4
288.8 5.11 5
288.9 5.71 5
289.0 5.55 5
289.1 4.93 4
289.2 4.56 4
289.3 4.86 4
289.4 5.63 5
289.5 6.22 6
289.6 6.14 6
289.7 5.38 5
289.8 4.5 4
289.9 4.13 4
290.0 4.51 4
290.1 5.33 5
290.2 5.94 5
290.3 5.89 5
290.4 5.33 5
290.5 4.82 4
290.6 4.83 4
290.7 5.24 5
290.8 5.53 5
290.9 5.27 5
291.0 4.6 4
291.1 4.1 4
291.2 4.3 4
291.3 5.14 5
291.4 6.02 6
291.5 6.34 6
291.6 5.92 5
291.7 5.13 5
291.8 4.55 4
291.9 4.61 4
292.0 5.22 5
292.1 5.83 5
292.2 5.86 5
292.3 5.28 5
292.4 4.66 4
292.5 4.66 4
292.6 5.41 5
292.7 6.33 6
292.8 6.62 6
292.9 5.98 5
293.0 4.94 4
293.1 4.44 4
293.2 4.88 4
293.3 5.84 5
293.4 6.5 6
293.5 6.33 6
293.6 5.53 5
293.7 4.76 4
293.8 4.7 4
293.9 5.42 5
294.0 6.27 6
294.1 6.44 6
294.2 5.69 5
294.3 4.61 4
294.4 4.04 4
294.5 4.4 4
294.6 5.49 5
294.7 6.92 6
294.8 8.57 8
294.9 10.56 10
295.0 12.82 12
295.1 14.53 14
295.2 14.51 14
295.3 12.22 12
295.4 8.57 8
308.7 5.9 5
308.8 7.42 7
308.9 9.8 9
309.0 12.5 12
309.1 13.74 13
309.2 12.55 12
309.3 10.13 10
309.4 8.13 8
336.9 6.16 6
337.0 6.92 6
337.1 10.14 10
337.2 16.72 16
337.3 22.43 22
337.4 21.51 21
337.5 14.2 14
337.6 6.72 6
378.9 1.83 1
379.0 4.6 4
379.1 19.43 19
379.2 48.7 48
379.3 79.63 79
379.4 89.24 89
379.5 67.72 67
379.6 31.56 31
379.7 5.87 5
396.4 4.06 4
396.5 7.31 7
396.6 17.09 17
396.7 33.14 33
396.8 48.35 48
396.9 56.01 55
397.0 63.32 63
397.1 78.35 78
397.2 94.23 94
397.3 92.64 92
397.4 67.39 67
397.5 33.51 33
397.6 10.42 10
//
system version 2.2.6-SNAPSHOT
