MassBank Record: MSBNK-RIKEN_NPDepo-NGA00537
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00537
RECORD_TITLE: Austricin; 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: Sesquiterpenoids
CH$NAME: Austricin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C15H18O4
CH$EXACT_MASS: 262.3083
CH$SMILES: CC1=CC(=O)C2=C(C)C[C@H](O)C3[C@H](C)C(=O)O[C@@H]3C12
CH$IUPAC: InChI=1S/C15H18O4/c1-6-4-10(17)13-8(3)15(18)19-14(13)12-7(2)5-9(16)11(6)12/h5,8,10,12-14,17H,4H2,1-3H3/t8-,10-,12?,13?,14+/m0/s1
CH$LINK: CAS
10180-88-8
CH$LINK: CHEMSPIDER
89537 5140955
CH$LINK: INCHIKEY
YMUOZXZDDBRJEP-GPSNSKMASA-N
CH$LINK: PUBCHEM
CID:20105820
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: splash10-00xr-2900000000-91bceaa672603033e87a
PK$NUM_PEAK: 417
PK$PEAK: m/z int. rel.int.
54.6 3.64 3
54.7 5.05 5
54.8 6.98 6
54.9 8.81 8
55.0 9.42 9
55.1 8.32 8
55.2 6.17 6
55.3 3.86 3
66.6 2.12 2
66.7 4.18 4
66.8 7.26 7
66.9 9.93 9
67.0 10.81 10
67.1 9.88 9
67.2 8.02 8
67.3 5.71 5
67.4 3.15 3
68.1 1.38 1
68.2 2.92 2
68.3 5.5 5
68.4 8.87 8
68.5 13.67 13
68.6 22.53 22
68.7 38.47 38
68.8 60.78 60
68.9 82.98 82
69.0 96.61 96
69.1 97.58 97
69.2 87.16 87
69.3 67.81 67
69.4 42.4 42
69.5 17.46 17
69.6 1.45 1
70.4 1.99 1
70.5 3.59 3
70.6 6.63 6
70.7 10.79 10
70.8 15.26 15
70.9 19.16 19
71.0 21.45 21
71.1 21.2 21
71.2 18.14 18
71.3 12.89 12
71.4 6.9 6
71.5 2.04 2
78.7 2.15 2
78.8 3.88 3
78.9 5.67 5
79.0 6.56 6
79.1 6.3 6
79.2 5.15 5
79.3 3.48 3
80.6 1.18 1
80.7 2.57 2
80.8 4.44 4
80.9 5.7 5
81.0 5.77 5
81.1 5.38 5
81.2 5.4 5
81.3 5.37 5
81.4 4.27 4
81.5 2.24 2
82.6 1.86 1
82.7 3.19 3
82.8 4.87 4
82.9 6.3 6
83.0 6.96 6
83.1 6.64 6
83.2 5.37 5
83.3 3.42 3
90.5 1.51 1
90.6 3.13 3
90.7 5.59 5
90.8 8.14 8
90.9 10.0 9
91.0 11.08 11
91.1 11.4 11
91.2 10.41 10
91.3 7.64 7
91.4 3.9 3
92.5 2.05 2
92.6 3.86 3
92.7 6.76 6
92.8 10.08 10
92.9 12.73 12
93.0 14.4 14
93.1 15.19 15
93.2 14.5 14
93.3 11.53 11
93.4 7.0 6
93.5 3.04 3
94.5 2.91 2
94.6 3.95 3
94.7 5.17 5
94.8 6.76 6
94.9 8.67 8
95.0 10.52 10
95.1 11.79 11
95.2 11.9 11
95.3 10.22 10
95.4 6.75 6
95.5 2.79 2
104.4 1.76 1
104.5 3.31 3
104.6 5.5 5
104.7 8.42 8
104.8 12.17 12
104.9 16.46 16
105.0 20.37 20
105.1 22.42 22
105.2 21.23 21
105.3 16.51 16
105.4 9.72 9
105.5 3.53 3
106.7 3.6 3
106.8 4.87 4
106.9 6.33 6
107.0 7.8 7
107.1 8.82 8
107.2 8.5 8
107.3 6.35 6
107.4 3.18 3
108.6 2.67 2
108.7 4.84 4
108.8 7.49 7
108.9 9.6 9
109.0 10.77 10
109.1 11.31 11
109.2 11.04 11
109.3 9.07 9
109.4 5.42 5
109.5 1.77 1
118.3 2.04 2
118.4 3.61 3
118.5 5.41 5
118.6 8.09 8
118.7 12.88 12
118.8 20.28 20
118.9 28.84 28
119.0 35.55 35
119.1 37.8 37
119.2 34.75 34
119.3 27.23 27
119.4 17.14 17
119.5 7.59 7
119.6 1.38 1
120.4 1.15 1
120.5 2.7 2
120.6 5.36 5
120.7 8.57 8
120.8 11.37 11
120.9 13.26 13
121.0 14.38 14
121.1 14.5 14
121.2 12.7 12
121.3 8.71 8
121.4 4.06 4
122.7 4.0 3
122.8 6.69 6
122.9 9.36 9
123.0 10.84 10
123.1 10.87 10
123.2 9.48 9
123.3 6.72 6
123.4 3.35 3
127.6 2.63 2
127.7 4.77 4
127.8 8.17 8
127.9 11.53 11
128.0 14.46 14
128.1 16.97 16
128.2 17.74 17
128.3 15.07 15
128.4 9.62 9
128.7 5.68 5
128.8 9.85 9
128.9 13.26 13
129.0 14.91 14
129.1 15.24 15
129.2 14.35 14
129.3 11.55 11
129.4 6.97 6
129.5 2.57 2
130.6 2.15 2
130.7 3.78 3
130.8 5.7 5
130.9 7.18 7
131.0 7.86 7
131.1 8.02 8
131.2 7.78 7
131.3 6.62 6
131.4 4.38 4
131.5 1.96 1
132.6 3.66 3
132.7 6.15 6
132.8 11.15 11
132.9 17.3 17
133.0 22.42 22
133.1 24.73 24
133.2 23.2 23
133.3 17.87 17
133.4 10.42 10
133.5 3.76 3
134.6 1.1 1
134.7 2.31 2
134.8 4.8 4
134.9 8.1 8
135.0 10.53 10
135.1 10.43 10
135.2 7.83 7
135.3 4.59 4
136.5 2.54 2
136.6 3.98 3
136.7 5.83 5
136.8 8.19 8
136.9 11.64 11
137.0 16.06 16
137.1 19.56 19
137.2 19.48 19
137.3 14.97 14
137.4 8.18 8
137.5 2.5 2
142.5 2.48 2
142.6 5.76 5
142.7 12.3 12
142.8 20.26 20
142.9 26.07 26
143.0 27.35 27
143.1 24.97 24
143.2 21.21 21
143.3 16.88 16
143.4 11.52 11
143.5 5.9 5
144.6 2.06 2
144.7 3.49 3
144.8 5.92 5
144.9 8.43 8
145.0 9.78 9
145.1 9.6 9
145.2 8.33 8
145.3 6.36 6
145.4 3.89 3
146.3 4.64 4
146.4 7.3 7
146.5 10.06 10
146.6 13.06 13
146.7 18.75 18
146.8 29.13 29
146.9 42.29 42
147.0 52.71 52
147.1 55.81 55
147.2 51.38 51
147.3 41.92 41
147.4 29.51 29
147.5 16.17 16
147.6 5.43 5
147.7 0.63 0
154.7 2.44 2
154.8 4.35 4
154.9 5.74 5
155.0 6.07 6
155.1 5.85 5
155.2 5.76 5
155.3 5.72 5
155.4 5.25 5
155.5 4.64 4
155.6 5.08 5
155.7 7.69 7
155.8 12.55 12
155.9 18.28 18
156.0 22.44 22
156.1 23.08 23
156.2 20.23 20
156.3 15.72 15
156.4 11.48 11
156.8 8.69 8
156.9 11.47 11
157.0 16.15 16
157.1 20.98 20
157.2 22.8 22
157.3 19.79 19
157.4 13.13 13
157.5 6.24 6
157.8 2.95 2
157.9 4.74 4
158.0 6.27 6
158.1 6.9 6
158.2 5.93 5
158.3 3.75 3
158.7 3.15 3
158.8 5.64 5
158.9 8.43 8
159.0 10.59 10
159.1 11.76 11
159.2 11.8 11
159.3 10.21 10
159.4 7.04 7
160.4 3.28 3
160.5 6.03 6
160.6 10.62 10
160.7 15.67 15
160.8 20.46 20
160.9 25.64 25
161.0 31.14 31
161.1 34.51 34
161.2 33.28 33
161.3 27.76 27
161.4 20.2 20
161.5 12.33 12
161.6 5.35 5
161.7 0.83 0
164.7 3.14 3
164.8 4.55 4
164.9 6.71 6
165.0 8.95 8
165.1 10.0 9
165.2 9.12 9
165.3 6.78 6
165.4 4.21 4
165.8 2.66 2
165.9 4.06 4
166.0 5.14 5
166.1 5.57 5
166.2 5.21 5
166.3 4.02 4
166.4 2.29 2
168.6 2.28 2
168.7 4.36 4
168.8 7.0 6
168.9 8.98 8
169.0 9.26 9
169.1 7.98 7
169.2 6.14 6
169.3 4.33 4
170.2 2.58 2
170.3 4.31 4
170.4 8.11 8
170.5 13.69 13
170.6 21.62 21
170.7 33.85 33
170.8 51.45 51
170.9 71.98 71
171.0 89.83 89
171.1 99.82 99
171.2 99.99 99
171.3 90.2 90
171.4 70.38 70
171.5 43.92 43
171.6 20.88 20
171.8 19.5 19
171.9 33.64 33
172.0 44.22 44
172.1 47.71 47
172.2 46.24 46
172.3 41.51 41
172.4 32.51 32
172.5 19.43 19
172.6 6.77 6
174.6 3.99 3
174.7 6.1 6
174.8 9.82 9
174.9 13.42 13
175.0 15.32 15
175.1 15.29 15
175.2 13.94 13
175.3 11.37 11
175.4 7.53 7
175.5 3.38 3
183.5 4.72 4
183.6 6.08 6
183.7 9.47 9
183.8 15.16 15
183.9 21.73 21
184.0 27.39 27
184.1 30.95 30
184.2 31.09 31
184.3 26.25 26
184.4 16.92 16
184.5 6.95 6
184.6 0.93 0
188.5 2.51 2
188.6 4.15 4
188.7 5.98 5
188.8 7.92 7
188.9 10.53 10
189.0 13.85 13
189.1 16.74 16
189.2 18.08 18
189.3 17.58 17
189.4 15.0 14
189.5 10.25 10
189.6 4.63 4
189.7 0.6 0
198.3 1.34 1
198.4 2.48 2
198.5 4.09 4
198.6 6.79 6
198.7 11.34 11
198.8 17.65 17
198.9 24.23 24
199.0 28.84 28
199.1 30.14 30
199.2 28.4 28
199.3 24.23 24
199.4 17.65 17
199.5 9.55 9
199.6 2.61 2
216.6 2.11 2
216.7 3.39 3
216.8 4.87 4
216.9 6.45 6
217.0 7.71 7
217.1 8.16 8
217.2 7.76 7
217.3 6.78 6
217.4 5.33 5
217.5 3.45 3
//
system version 2.2.8-SNAPSHOT