MassBank Record: MSBNK-RIKEN_NPDepo-NGA02322
ACCESSION: MSBNK-RIKEN_NPDepo-NGA02322
RECORD_TITLE: 16-Oxo-19-beyeranoic acid; 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: Plant
COMMENT: SubCategory_DNP: Diterpenoids, Beyerane diterpenoids
CH$NAME: 16-Oxo-19-beyeranoic acid
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C20H30O3
CH$EXACT_MASS: 318.4603
CH$SMILES: C[C@@]12CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(CC1=O)C2
CH$IUPAC: InChI=1S/C20H30O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-14H,4-12H2,1-3H3,(H,22,23)/t13?,14?,17-,18+,19+,20-/m0/s1
CH$LINK: INCHIKEY
KFVUFODCZDRVSS-XCDUIVLNSA-N
CH$LINK: PUBCHEM
CID:42601320
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: splash10-01b9-0896000000-6c18b9770cb3d5a8a9b2
PK$NUM_PEAK: 314
PK$PEAK: m/z int. rel.int.
58.4 0.96 0
58.5 2.25 2
58.6 4.34 4
58.7 6.89 6
58.8 9.46 9
58.9 11.65 11
59.0 12.91 12
59.1 12.44 12
59.2 9.89 9
59.3 6.06 6
59.4 2.52 2
94.5 1.27 1
94.6 2.58 2
94.7 4.87 4
94.8 8.06 8
94.9 10.97 10
95.0 12.29 12
95.1 12.06 12
95.2 11.0 10
95.3 9.15 9
95.4 6.22 6
95.5 2.91 2
108.5 2.12 2
108.6 3.54 3
108.7 5.61 5
108.8 8.97 8
108.9 13.57 13
109.0 17.73 17
109.1 19.61 19
109.2 19.08 19
109.3 17.18 17
109.4 14.09 14
109.5 9.39 9
109.6 4.08 4
120.4 1.94 1
120.5 3.04 3
120.6 3.73 3
120.7 5.01 5
120.8 8.25 8
120.9 12.87 12
121.0 16.65 16
121.1 18.26 18
121.2 17.87 17
121.3 15.47 15
121.4 10.77 10
121.5 5.06 5
121.6 0.95 0
122.6 0.84 0
122.7 2.17 2
122.8 5.14 5
122.9 8.71 8
123.0 11.56 11
123.1 13.07 13
123.2 13.02 13
123.3 10.86 10
123.4 6.67 6
123.5 2.31 2
132.6 0.58 0
132.7 2.08 2
132.8 4.31 4
132.9 6.6 6
133.0 8.34 8
133.1 9.19 9
133.2 8.89 8
133.3 7.24 7
133.4 4.58 4
133.5 1.96 1
134.6 1.2 1
134.7 3.3 3
134.8 6.7 6
134.9 10.03 10
135.0 11.48 11
135.1 10.9 10
135.2 9.61 9
135.3 8.2 8
135.4 6.04 6
135.5 3.07 3
138.6 2.21 2
138.7 3.55 3
138.8 6.82 6
138.9 11.82 11
139.0 16.0 15
139.1 16.61 16
139.2 13.49 13
139.3 8.74 8
139.4 4.44 4
139.5 1.49 1
144.5 0.93 0
144.6 2.33 2
144.7 4.27 4
144.8 6.19 6
144.9 7.46 7
145.0 7.84 7
145.1 7.75 7
145.2 7.55 7
145.3 6.85 6
145.4 5.02 5
145.5 2.45 2
146.5 2.09 2
146.6 3.2 3
146.7 5.08 5
146.8 7.73 7
146.9 10.29 10
147.0 12.08 12
147.1 13.29 13
147.2 13.95 13
147.3 13.25 13
147.4 10.52 10
147.5 6.46 6
147.6 2.64 2
148.6 1.97 1
148.7 3.61 3
148.8 5.72 5
148.9 7.8 7
149.0 9.26 9
149.1 9.71 9
149.2 9.16 9
149.3 7.78 7
149.4 5.78 5
149.5 3.42 3
158.6 1.34 1
158.7 3.3 3
158.8 5.9 5
158.9 8.21 8
159.0 9.4 9
159.1 9.53 9
159.2 9.26 9
159.3 8.73 8
159.4 7.27 7
159.5 4.62 4
159.6 1.83 1
162.6 0.97 0
162.7 2.3 2
162.8 3.76 3
162.9 4.58 4
163.0 4.5 4
163.1 4.28 4
163.2 4.71 4
163.3 5.26 5
163.4 4.64 4
163.5 2.72 2
164.4 1.27 1
164.5 2.42 2
164.6 4.28 4
164.7 7.21 7
164.8 10.94 10
164.9 14.63 14
165.0 17.69 17
165.1 19.86 19
165.2 20.86 20
165.3 20.17 20
165.4 17.11 17
165.5 11.56 11
165.6 5.14 5
165.7 0.7 0
172.7 2.41 2
172.8 4.59 4
172.9 7.11 7
173.0 8.27 8
173.1 7.6 7
173.2 6.1 6
173.3 4.59 4
173.4 3.06 3
176.5 1.07 1
176.6 2.69 2
176.7 4.68 4
176.8 6.17 6
176.9 6.8 6
177.0 6.98 6
177.1 7.23 7
177.2 7.63 7
177.3 7.65 7
177.4 6.56 6
177.5 4.22 4
177.6 1.65 1
190.5 1.84 1
190.6 3.43 3
190.7 5.71 5
190.8 9.35 9
190.9 13.59 13
191.0 17.17 17
191.1 19.76 19
191.2 21.5 21
191.3 21.29 21
191.4 17.37 17
191.5 10.3 10
191.6 3.44 3
192.6 1.1 1
192.7 2.47 2
192.8 4.68 4
192.9 6.8 6
193.0 7.76 7
193.1 7.73 7
193.2 7.74 7
193.3 7.79 7
193.4 6.61 6
193.5 3.88 3
198.8 2.77 2
198.9 4.01 4
199.0 5.83 5
199.1 7.63 7
199.2 8.58 8
199.3 8.01 8
199.4 5.8 5
199.5 2.79 2
202.7 0.83 0
202.8 2.1 2
202.9 4.0 3
203.0 5.86 5
203.1 6.88 6
203.2 6.48 6
203.3 4.74 4
203.4 2.56 2
212.9 2.61 2
213.0 4.37 4
213.1 6.09 6
213.2 6.64 6
213.3 5.65 5
213.4 3.76 3
214.8 2.1 2
214.9 3.7 3
215.0 6.08 6
215.1 8.22 8
215.2 9.06 9
215.3 8.43 8
215.4 6.75 6
215.5 4.45 4
215.6 2.14 2
230.9 1.69 1
231.0 3.51 3
231.1 5.05 5
231.2 5.36 5
231.3 4.35 4
231.4 2.84 2
254.4 0.88 0
254.5 2.77 2
254.6 6.26 6
254.7 11.26 11
254.8 19.15 19
254.9 32.32 32
255.0 50.44 50
255.1 67.84 67
255.2 77.65 77
255.3 77.65 77
255.4 69.38 69
255.5 53.7 53
255.6 32.25 32
255.7 11.56 11
255.8 0.32 0
258.9 3.07 3
259.0 5.32 5
259.1 8.35 8
259.2 10.32 10
259.3 10.04 10
259.4 7.73 7
259.5 4.48 4
259.6 1.64 1
272.4 1.1 1
272.5 4.23 4
272.6 9.27 9
272.7 15.84 15
272.8 26.02 25
272.9 42.96 42
273.0 64.91 64
273.1 83.74 83
273.2 92.02 91
273.3 89.27 89
273.4 78.4 78
273.5 60.14 60
273.6 35.95 35
273.7 12.83 12
273.8 0.17 0
282.5 1.51 1
282.6 2.89 2
282.7 5.1 5
282.8 9.03 9
282.9 14.76 14
283.0 20.34 20
283.1 23.49 23
283.2 24.17 24
283.3 23.35 23
283.4 20.21 20
283.5 13.49 13
283.6 5.3 5
283.7 0.35 0
300.4 0.36 0
300.5 1.42 1
300.6 4.63 4
300.7 11.15 11
300.8 20.61 20
300.9 31.62 31
301.0 42.64 42
301.1 52.51 52
301.2 59.67 59
301.3 61.02 60
301.4 52.78 52
301.5 35.0 34
301.6 14.64 14
301.7 1.23 1
318.4 1.34 1
318.5 2.75 2
318.6 5.68 5
318.7 12.1 12
318.8 24.02 23
318.9 41.59 41
319.0 62.8 62
319.1 83.46 83
319.2 97.56 97
319.3 100.0 99
319.4 89.29 89
319.5 67.41 67
319.6 39.56 39
319.7 14.24 14
319.8 0.37 0
//