MassBank Record: MSBNK-RIKEN_NPDepo-NGA03321
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03321
RECORD_TITLE: betulonaldehyde; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Triterpenoids
CH$NAME: betulonaldehyde
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C30H46O2
CH$EXACT_MASS: 438.6999
CH$SMILES: C=C(C)[C@@H]1CCC2(C=O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12
CH$IUPAC: InChI=1S/C30H46O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-23,25H,1,8-17H2,2-7H3/t20-,21?,22?,23?,25?,27-,28+,29+,30?/m0/s1
CH$LINK: CAS
4439-98-9
CH$LINK: INCHIKEY
MHAVMNJPXLZEIG-YRBIWMMXSA-N
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: splash10-004i-1910000000-f688c17ca7956c3df29e
PK$NUM_PEAK: 364
PK$PEAK: m/z int. rel.int.
80.4 1.59 1
80.5 2.78 2
80.6 6.12 6
80.7 11.21 11
80.8 15.16 15
80.9 14.83 14
81.0 10.65 10
81.1 6.47 6
81.2 4.77 4
82.2 2.63 2
82.3 4.89 4
82.4 7.75 7
82.5 9.33 9
82.6 8.3 8
94.3 1.08 1
94.4 2.31 2
94.5 6.09 6
94.6 13.05 13
94.7 22.5 22
94.8 33.7 33
94.9 45.47 45
95.0 54.12 54
95.1 54.66 54
95.2 45.51 45
95.3 30.46 30
95.4 15.53 15
95.5 5.26 5
104.6 2.52 2
104.7 4.01 4
104.8 6.4 6
104.9 9.46 9
105.0 11.97 11
105.1 12.13 12
105.2 9.37 9
105.3 5.29 5
106.3 1.89 1
106.4 4.93 4
106.5 10.28 10
106.6 15.76 15
106.7 18.14 18
106.8 16.6 16
106.9 13.7 13
107.0 12.1 12
107.1 11.53 11
107.2 10.0 9
107.3 6.84 6
107.4 3.42 3
108.7 6.0 5
108.8 6.85 6
108.9 9.74 9
109.0 15.09 15
109.1 21.67 21
109.2 26.02 25
109.3 24.3 24
109.4 16.58 16
109.5 7.64 7
109.6 2.25 2
118.4 2.17 2
118.5 4.39 4
118.6 9.11 9
118.7 15.25 15
118.8 19.34 19
118.9 17.96 17
119.0 11.66 11
119.1 4.87 4
120.2 2.7 2
120.3 4.49 4
120.4 7.26 7
120.5 10.57 10
120.6 13.71 13
120.7 17.09 17
120.8 22.36 22
120.9 30.14 30
121.0 37.71 37
121.1 40.55 40
121.2 36.38 36
121.3 26.92 26
121.4 16.01 15
121.5 7.09 7
121.6 2.01 2
122.7 2.67 2
122.8 4.52 4
122.9 8.64 8
123.0 14.58 14
123.1 18.83 18
123.2 17.69 17
123.3 11.84 11
123.4 5.75 5
126.2 2.42 2
126.3 3.91 3
126.4 5.56 5
126.5 6.8 6
126.6 7.88 7
126.7 9.58 9
126.8 11.76 11
126.9 13.01 12
127.0 12.21 12
127.1 9.8 9
127.2 7.11 7
127.3 4.94 4
130.2 2.38 2
130.3 4.09 4
130.4 6.37 6
130.5 8.01 8
130.6 7.96 7
130.7 6.48 6
130.8 4.75 4
132.5 1.01 1
132.6 3.11 3
132.7 7.62 7
132.8 13.31 13
132.9 17.98 17
133.0 20.31 20
133.1 20.13 20
133.2 17.52 17
133.3 12.75 12
133.4 7.2 7
133.5 2.88 2
134.5 2.4 2
134.6 4.99 4
134.7 10.71 10
134.8 18.73 18
134.9 25.69 25
135.0 29.02 28
135.1 29.16 29
135.2 27.26 27
135.3 22.98 22
135.4 16.16 16
135.5 8.88 8
135.6 3.66 3
136.5 2.28 2
136.6 3.77 3
136.7 6.29 6
136.8 9.69 9
136.9 12.74 12
137.0 13.63 13
137.1 11.91 11
137.2 9.38 9
144.6 2.73 2
144.7 5.24 5
144.8 8.54 8
144.9 11.07 11
145.0 11.62 11
145.1 10.38 10
145.2 8.27 8
145.3 5.88 5
145.4 3.5 3
146.3 2.14 2
146.4 3.42 3
146.5 5.49 5
146.6 7.05 7
146.7 7.12 7
146.8 7.15 7
146.9 9.66 9
147.0 14.96 14
147.1 20.47 20
147.2 22.9 22
147.3 20.22 20
147.4 13.17 13
147.5 5.43 5
148.4 1.77 1
148.5 3.29 3
148.6 7.39 7
148.7 14.88 14
148.8 24.33 24
148.9 31.61 31
149.0 32.62 32
149.1 27.05 27
149.2 18.66 18
149.3 11.4 11
149.4 6.66 6
149.5 3.36 3
150.6 2.06 2
150.7 3.7 3
150.8 6.21 6
150.9 8.09 8
151.0 7.64 7
151.1 5.08 5
156.8 2.56 2
156.9 4.09 4
157.0 5.6 5
157.1 5.99 5
157.2 4.83 4
158.8 3.79 3
158.9 5.19 5
159.0 6.99 6
159.1 8.16 8
159.2 7.73 7
159.3 5.72 5
159.4 3.28 3
162.6 1.73 1
162.7 4.07 4
162.8 8.6 8
162.9 15.33 15
163.0 22.63 22
163.1 26.78 26
163.2 24.25 24
163.3 15.83 15
163.4 6.78 6
163.5 1.72 1
172.7 4.18 4
172.8 6.01 6
172.9 9.24 9
173.0 12.35 12
173.1 13.49 13
173.2 12.33 12
173.3 9.99 9
173.4 7.45 7
173.5 4.94 4
174.6 2.94 2
174.7 5.91 5
174.8 14.82 14
174.9 28.02 27
175.0 38.69 38
175.1 40.82 40
175.2 34.49 34
175.3 23.96 23
175.4 13.08 13
175.5 4.81 4
176.3 5.81 5
176.4 7.38 7
176.5 11.47 11
176.6 18.27 18
176.7 30.99 30
176.8 52.61 52
176.9 76.75 76
177.0 91.11 91
177.1 93.94 93
177.2 95.91 95
177.3 99.97 99
177.4 92.89 92
177.5 65.46 65
177.6 29.25 29
177.7 4.6 4
184.8 2.83 2
184.9 4.58 4
185.0 7.11 7
185.1 9.03 9
185.2 8.79 8
185.3 6.31 6
185.4 3.27 3
188.4 1.58 1
188.5 3.86 3
188.6 8.66 8
188.7 15.25 15
188.8 21.54 21
188.9 25.22 25
189.0 24.68 24
189.1 19.97 19
189.2 13.42 13
189.3 8.21 8
189.4 6.17 6
189.5 4.77 4
190.8 3.12 3
190.9 5.56 5
191.0 8.21 8
191.1 9.75 9
191.2 9.53 9
191.3 7.78 7
191.4 5.25 5
191.5 2.9 2
196.6 2.58 2
196.7 5.17 5
196.8 8.93 8
196.9 12.26 12
197.0 13.09 13
197.1 10.71 10
197.2 6.58 6
197.3 3.06 3
198.2 1.99 1
198.3 4.39 4
198.4 8.62 8
198.5 13.11 13
198.6 15.04 15
198.7 13.11 13
200.2 1.58 1
200.3 2.98 2
200.4 5.65 5
200.5 7.86 7
200.6 7.72 7
200.7 6.03 6
200.8 6.03 6
200.9 9.83 9
201.0 16.21 16
201.1 21.75 21
201.2 23.1 23
201.3 18.99 18
201.4 11.44 11
201.5 4.27 4
202.6 2.04 2
202.7 4.38 4
202.8 10.49 10
202.9 18.95 18
203.0 25.3 25
203.1 25.86 25
203.2 21.23 21
203.3 15.26 15
203.4 10.9 10
203.5 8.02 8
203.6 5.29 5
203.7 2.73 2
204.5 3.23 3
204.6 4.57 4
204.7 6.31 6
204.8 8.19 8
204.9 9.65 9
205.0 10.16 10
205.1 9.53 9
205.2 7.82 7
205.3 5.35 5
214.7 1.28 1
214.8 4.17 4
214.9 12.51 12
215.0 23.71 23
215.1 30.1 30
215.2 26.05 26
215.3 14.96 14
215.4 5.35 5
230.9 2.14 2
231.0 3.62 3
231.1 5.94 5
231.2 7.6 7
231.3 7.06 7
231.4 4.55 4
238.6 2.36 2
238.7 3.77 3
238.8 5.54 5
238.9 6.53 6
239.0 5.9 5
239.1 4.09 4
242.5 2.32 2
242.6 4.33 4
242.7 6.14 6
242.8 6.86 6
242.9 7.14 7
243.0 7.92 7
243.1 9.11 9
243.2 10.25 10
243.3 10.88 10
243.4 10.08 10
243.5 7.29 7
243.6 3.72 3
268.9 1.8 1
269.0 3.48 3
269.1 6.66 6
269.2 9.98 9
269.3 10.88 10
269.4 8.33 8
269.5 4.36 4
420.8 2.74 2
420.9 4.9 4
421.0 7.86 7
421.1 9.76 9
421.2 9.23 9
421.3 6.98 6
438.6 1.43 1
438.7 3.26 3
438.8 6.67 6
438.9 10.66 10
439.0 13.35 13
439.1 13.45 13
439.2 11.19 11
439.3 7.84 7
439.4 4.62 4
//
