MassBank Record: MSBNK-RIKEN_NPDepo-NGA00451
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00451
RECORD_TITLE: Centaurepensin; 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: Sesquiterpenoids
CH$NAME: Centaurepensin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C19H24Cl2O7
CH$EXACT_MASS: 435.3049
CH$SMILES: C=C1C[C@H](OC(=O)C(C)(O)CCl)C2C(=C)C(=O)O[C@@H]2C2C1C[C@H](O)[C@]2(O)CCl
CH$IUPAC: InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10?,11-,12-,13?,14?,15-,18?,19+/m0/s1
CH$LINK: CAS
60134-08-9
CH$LINK: CHEMSPIDER
90628
CH$LINK: INCHIKEY
NUVAJKJDTZTFLK-VIAULTQHSA-N
CH$LINK: PUBCHEM
CID:24867659
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: splash10-0udi-1690000000-f98047922dc25f53e609
PK$NUM_PEAK: 310
PK$PEAK: m/z int. rel.int.
80.3 1.44 1
80.4 2.61 2
80.5 4.23 4
80.6 5.74 5
80.7 6.52 6
80.8 6.5 6
80.9 6.09 6
81.0 5.45 5
81.1 4.34 4
81.2 2.78 2
92.2 2.16 2
92.3 3.42 3
92.4 4.8 4
92.5 6.66 6
92.6 10.1 10
92.7 16.3 16
92.8 24.78 24
92.9 32.22 32
93.0 34.67 34
93.1 31.22 31
93.2 24.25 24
93.3 16.33 16
93.4 8.78 8
93.5 2.98 2
140.5 1.89 1
140.6 3.53 3
140.7 5.6 5
140.8 7.5 7
140.9 8.29 8
141.0 7.29 7
141.1 4.84 4
141.2 2.25 2
154.5 1.5 1
154.6 2.67 2
154.7 4.13 4
154.8 5.89 5
154.9 8.31 8
155.0 11.64 11
155.1 14.86 14
155.2 15.73 15
155.3 12.82 12
155.4 7.54 7
155.5 2.91 2
156.6 2.71 2
156.7 4.82 4
156.8 7.78 7
156.9 10.24 10
157.0 10.91 10
157.1 9.55 9
157.2 6.9 6
157.3 4.11 4
158.6 2.66 2
158.7 3.4 3
158.8 5.37 5
158.9 8.62 8
159.0 11.29 11
159.1 11.25 11
159.2 8.47 8
159.3 4.9 4
159.4 2.29 2
165.7 1.65 1
165.8 2.9 2
165.9 4.47 4
166.0 5.48 5
166.1 5.23 5
166.2 3.84 3
168.4 3.11 3
168.5 4.61 4
168.6 7.61 7
168.7 10.67 10
168.8 15.42 15
168.9 24.25 24
169.0 35.69 35
169.1 44.19 44
169.2 44.2 44
169.3 34.76 34
169.4 20.22 20
169.5 7.14 7
169.6 0.51 0
170.5 1.84 1
170.6 4.48 4
170.7 9.07 9
170.8 13.45 13
170.9 14.54 14
171.0 11.53 11
171.1 6.82 6
171.2 3.4 3
178.4 1.36 1
178.5 2.48 2
178.6 4.93 4
178.7 8.82 8
178.8 12.97 12
178.9 15.29 15
179.0 15.12 15
179.1 14.35 14
179.2 14.74 14
179.3 14.84 14
179.4 12.03 12
179.5 6.93 6
180.6 2.61 2
180.7 4.54 4
180.8 8.87 8
180.9 14.79 14
181.0 19.21 19
181.1 19.05 19
181.2 14.39 14
181.3 8.5 8
181.4 4.51 4
182.3 0.9 0
182.4 2.71 2
182.5 6.81 6
182.6 12.74 12
182.7 19.03 19
182.8 23.28 23
182.9 24.19 24
183.0 23.45 23
183.1 23.83 23
183.2 25.11 25
183.3 23.45 23
183.4 16.52 16
183.5 7.47 7
184.7 6.0 5
184.8 9.4 9
184.9 11.58 11
185.0 12.73 12
185.1 14.15 14
185.2 15.16 15
185.3 13.52 13
185.4 8.87 8
185.5 3.76 3
186.5 1.17 1
186.6 3.36 3
186.7 7.36 7
186.8 11.65 11
186.9 13.32 13
187.0 11.25 11
187.1 7.61 7
187.2 5.06 5
187.3 3.76 3
188.3 2.29 2
188.4 3.47 3
188.5 5.09 5
188.6 7.16 7
188.7 9.41 9
188.8 11.45 11
188.9 15.5 15
189.0 22.73 22
189.1 29.78 29
189.2 30.49 30
189.3 22.56 22
189.4 11.0 10
189.5 2.85 2
196.5 2.04 2
196.6 4.34 4
196.7 7.12 7
196.8 10.27 10
196.9 14.5 14
197.0 19.26 19
197.1 22.0 21
197.2 20.98 20
197.3 17.18 17
197.4 12.48 12
197.5 7.7 7
197.6 3.71 3
198.5 2.51 2
198.6 4.14 4
198.7 6.15 6
198.8 7.97 7
198.9 8.5 8
199.0 6.98 6
199.1 4.15 4
200.1 1.03 1
200.2 2.34 2
200.3 4.91 4
200.4 9.09 9
200.5 15.32 15
200.6 25.48 25
200.7 40.8 40
200.8 59.76 59
200.9 78.72 78
201.0 93.46 93
201.1 99.98 99
201.2 94.44 94
201.3 75.13 75
201.4 46.13 46
201.5 17.86 17
201.6 1.8 1
204.8 2.3 2
204.9 3.59 3
205.0 5.65 5
205.1 7.52 7
205.2 7.45 7
205.3 5.03 5
205.4 2.08 2
206.2 1.19 1
206.3 2.92 2
206.4 6.04 6
206.5 9.66 9
206.6 11.88 11
206.7 11.66 11
206.8 10.52 10
206.9 11.41 11
207.0 15.91 15
207.1 22.26 22
207.2 25.94 25
207.3 23.26 23
207.4 15.25 15
207.5 6.96 6
207.6 2.43 2
214.3 0.77 0
214.4 1.8 1
214.5 4.38 4
214.6 8.57 8
214.7 13.74 13
214.8 19.36 19
214.9 24.86 24
215.0 28.49 28
215.1 27.57 27
215.2 21.25 21
215.3 12.29 12
215.4 4.8 4
215.5 1.02 1
224.5 1.71 1
224.6 3.47 3
224.7 6.34 6
224.8 10.35 10
224.9 14.95 14
225.0 19.6 19
225.1 22.58 22
225.2 21.08 21
225.3 14.47 14
225.4 6.26 6
225.5 1.07 1
232.2 1.77 1
232.3 3.69 3
232.4 6.28 6
232.5 9.04 9
232.6 13.05 13
232.7 21.3 21
232.8 34.17 34
232.9 46.73 46
233.0 51.08 51
233.1 43.45 43
233.2 27.88 27
233.3 12.71 12
233.4 3.09 3
234.5 1.64 1
234.6 2.81 2
234.7 4.08 4
234.8 4.92 4
234.9 5.09 5
235.0 4.89 4
235.1 4.55 4
235.2 3.89 3
242.7 5.11 5
242.8 6.65 6
242.9 8.44 8
243.0 10.88 10
243.1 13.18 13
243.2 13.12 13
243.3 9.7 9
243.4 4.88 4
243.5 1.47 1
250.5 1.86 1
250.6 3.39 3
250.7 4.96 4
250.8 6.78 6
250.9 9.35 9
251.0 11.81 11
251.1 12.11 12
251.2 9.42 9
251.3 5.29 5
251.4 2.04 2
260.4 1.67 1
260.5 4.41 4
260.6 9.79 9
260.7 16.05 16
260.8 21.07 21
260.9 24.87 24
261.0 28.21 28
261.1 29.24 29
261.2 24.75 24
261.3 15.32 15
261.4 5.97 5
261.5 0.9 0
278.3 1.76 1
278.4 3.42 3
278.5 6.55 6
278.6 12.17 12
278.7 21.63 21
278.8 34.32 34
278.9 46.2 46
279.0 52.31 52
279.1 50.78 50
279.2 42.94 42
279.3 30.71 30
279.4 16.73 16
279.5 5.28 5
279.6 0.13 0
296.4 2.73 2
296.5 4.2 4
296.6 6.28 6
296.7 8.39 8
296.8 9.63 9
296.9 9.48 9
297.0 8.42 8
297.1 7.31 7
297.2 6.29 6
297.3 4.86 4
297.4 2.91 2
//
