MassBank Record: MSBNK-RIKEN_NPDepo-NGA00880
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00880
RECORD_TITLE: Zearalenol; 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: Microbe, Resorcinols, Lactones
CH$NAME: Zearalenol
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C18H24O5
CH$EXACT_MASS: 320.389
CH$SMILES: C[C@H]1CCCC(O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
CH$IUPAC: InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3/b7-3+/t12-,14?/m0/s1
CH$LINK: CAS
36455-72-8 71030-11-0
CH$LINK: CHEMSPIDER
4754563
CH$LINK: INCHIKEY
FPQFYIAXQDXNOR-FLBVUZLHSA-N
CH$LINK: PUBCHEM
CID:6427035
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-3930000000-86b39a9b92c26a564223
PK$NUM_PEAK: 508
PK$PEAK: m/z int. rel.int.
54.5 3.09 3
54.6 3.99 3
54.7 6.19 6
54.8 9.73 9
54.9 13.38 13
55.0 16.04 16
55.1 17.81 17
55.2 18.74 18
55.3 17.48 17
55.4 12.89 12
55.5 6.42 6
55.6 1.38 1
66.2 0.96 0
66.3 2.81 2
66.4 6.0 5
66.5 10.09 10
66.6 15.57 15
66.7 24.05 24
66.8 35.28 35
66.9 44.95 44
67.0 48.16 48
67.1 44.39 44
67.2 36.48 36
67.3 26.35 26
67.4 14.94 14
67.5 5.06 5
68.3 1.82 1
68.4 3.3 3
68.5 4.8 4
68.6 6.35 6
68.7 8.76 8
68.8 12.44 12
68.9 16.26 16
69.0 18.25 18
69.1 17.7 17
69.2 15.64 15
69.3 12.93 12
69.4 9.27 9
69.5 4.87 4
69.6 1.32 1
70.8 2.18 2
70.9 3.84 3
71.0 5.42 5
71.1 5.76 5
71.2 4.58 4
71.3 2.81 2
78.5 1.88 1
78.6 4.0 3
78.7 6.27 6
78.8 8.61 8
78.9 11.74 11
79.0 15.42 15
79.1 17.54 17
79.2 16.05 16
79.3 11.35 11
79.4 5.94 5
79.5 2.24 2
80.2 1.05 1
80.3 3.05 3
80.4 5.78 5
80.5 7.17 7
80.6 6.99 6
80.7 9.21 9
80.8 18.09 18
80.9 30.94 30
81.0 39.55 39
81.1 39.27 39
81.2 32.76 32
81.3 24.39 24
81.4 15.64 15
81.5 7.31 7
81.6 1.68 1
92.3 1.48 1
92.4 2.92 2
92.5 4.42 4
92.6 5.81 5
92.7 8.52 8
92.8 14.17 14
92.9 21.55 21
93.0 26.81 26
93.1 27.66 27
93.2 25.12 25
93.3 20.52 20
93.4 13.86 13
93.5 6.34 6
93.6 0.9 0
94.4 0.48 0
94.5 2.1 2
94.6 6.8 6
94.7 12.9 12
94.8 18.39 18
94.9 22.89 22
95.0 27.44 27
95.1 30.33 30
95.2 27.73 27
95.3 19.38 19
95.4 9.97 9
95.5 4.32 4
104.5 1.11 1
104.6 2.6 2
104.7 4.58 4
104.8 5.95 5
104.9 5.85 5
105.0 4.47 4
106.5 1.38 1
106.6 2.76 2
106.7 4.71 4
106.8 7.26 7
106.9 10.08 10
107.0 11.9 11
107.1 11.48 11
107.2 9.05 9
107.3 6.06 6
107.4 3.61 3
108.4 2.15 2
108.5 3.37 3
108.6 5.93 5
108.7 9.48 9
108.8 12.2 12
108.9 12.48 12
109.0 11.36 11
109.1 11.27 11
109.2 12.37 12
109.3 12.23 12
109.4 9.32 9
109.5 5.01 5
109.6 1.74 1
118.9 3.5 3
119.0 5.21 5
119.1 6.81 6
119.2 7.41 7
119.3 6.36 6
119.4 4.01 4
120.5 2.07 2
120.6 3.49 3
120.7 5.68 5
120.8 9.0 8
120.9 13.06 13
121.0 17.14 17
121.1 20.24 20
121.2 20.94 20
121.3 17.96 17
121.4 11.75 11
121.5 5.05 5
121.6 0.81 0
122.5 2.75 2
122.6 4.97 4
122.7 8.86 8
122.8 13.53 13
122.9 17.8 17
123.0 20.91 20
123.1 22.01 21
123.2 19.9 19
123.3 14.48 14
123.4 7.83 7
123.5 2.8 2
130.6 2.75 2
130.7 4.27 4
130.8 5.98 5
130.9 7.09 7
131.0 7.45 7
131.1 7.61 7
131.2 7.59 7
131.3 6.68 6
131.4 4.63 4
131.5 2.28 2
132.7 2.06 2
132.8 3.55 3
132.9 5.18 5
133.0 6.35 6
133.1 6.83 6
133.2 6.62 6
133.3 5.56 5
133.4 3.72 3
134.6 0.9 0
134.7 4.68 4
134.8 11.1 11
134.9 16.8 16
135.0 18.75 18
135.1 17.59 17
135.2 15.73 15
135.3 13.48 13
135.4 9.66 9
135.5 4.76 4
135.6 1.14 1
136.5 1.84 1
136.6 3.19 3
136.7 4.54 4
136.8 5.44 5
136.9 5.69 5
137.0 5.72 5
137.1 6.52 6
137.2 8.41 8
137.3 9.79 9
137.4 8.5 8
137.5 4.78 4
144.6 1.33 1
144.7 2.69 2
144.8 4.31 4
144.9 5.57 5
145.0 6.32 6
145.1 6.6 6
145.2 6.14 6
145.3 4.77 4
145.4 2.98 2
146.4 1.61 1
146.5 3.15 3
146.6 5.54 5
146.7 8.34 8
146.8 11.31 11
146.9 14.36 14
147.0 16.73 16
147.1 16.86 16
147.2 13.88 13
147.3 8.77 8
147.4 3.78 3
148.4 1.2 1
148.5 2.08 2
148.6 5.22 5
148.7 12.13 12
148.8 21.78 21
148.9 29.81 29
149.0 32.23 32
149.1 29.42 29
149.2 24.47 24
149.3 18.6 18
149.4 11.48 11
149.5 4.58 4
160.4 4.25 4
160.5 6.12 6
160.6 9.52 9
160.7 16.35 16
160.8 26.67 26
160.9 36.68 36
161.0 42.05 42
161.1 41.72 41
161.2 37.01 36
161.3 29.06 29
161.4 19.12 19
161.5 9.62 9
161.6 2.93 2
162.3 1.06 1
162.4 2.97 2
162.5 7.12 7
162.6 12.22 12
162.7 16.21 16
162.8 17.97 17
162.9 18.51 18
163.0 19.88 19
163.1 22.49 22
163.2 23.74 23
163.3 20.36 20
163.4 12.56 12
163.5 4.52 4
164.4 1.99 1
164.5 3.93 3
164.6 7.21 7
164.7 11.3 11
164.8 14.86 14
164.9 16.89 16
165.0 17.35 17
165.1 16.39 16
165.2 13.64 13
165.3 9.18 9
165.4 4.4 4
172.4 1.72 1
172.5 2.52 2
172.6 6.64 6
172.7 13.74 13
172.8 20.05 20
172.9 23.58 23
173.0 25.79 25
173.1 26.34 26
173.2 21.83 21
173.3 12.23 12
173.4 3.25 3
174.3 1.05 1
174.4 1.74 1
174.5 7.89 7
174.6 19.27 19
174.7 34.69 34
174.8 54.08 54
174.9 76.0 75
175.0 94.03 93
175.1 100.0 99
175.2 91.03 90
175.3 70.8 70
175.4 45.6 45
175.5 22.01 21
175.6 6.22 6
176.4 2.7 2
176.5 6.66 6
176.6 14.95 14
176.7 27.11 27
176.8 38.58 38
176.9 45.59 45
177.0 49.19 49
177.1 53.27 53
177.2 56.62 56
177.3 51.6 51
177.4 34.63 34
177.5 13.74 13
177.6 1.18 1
184.7 1.68 1
184.8 3.88 3
184.9 6.74 6
185.0 9.55 9
185.1 11.02 11
185.2 10.39 10
185.3 7.92 7
185.4 4.77 4
185.5 2.16 2
186.3 1.68 1
186.4 2.71 2
186.5 5.19 5
186.6 10.13 10
186.7 17.41 17
186.8 24.49 24
186.9 28.31 28
187.0 28.53 28
187.1 27.35 27
187.2 25.78 25
187.3 22.19 22
187.4 15.28 15
187.5 7.11 7
187.6 1.57 1
188.4 1.47 1
188.5 2.84 2
188.6 8.58 8
188.7 22.78 22
188.8 41.17 41
188.9 54.86 54
189.0 57.83 57
189.1 51.73 51
189.2 41.12 41
189.3 28.28 28
189.4 15.0 14
189.5 4.92 4
190.7 1.94 1
190.8 3.06 3
190.9 4.83 4
191.0 7.13 7
191.1 8.56 8
191.2 7.56 7
191.3 4.47 4
196.6 2.72 2
196.7 5.24 5
196.8 10.34 10
196.9 16.14 16
197.0 18.91 18
197.1 17.1 17
197.2 13.47 13
197.3 11.04 11
197.4 9.22 9
197.5 6.18 6
197.6 2.73 2
198.5 1.13 1
198.6 2.7 2
198.7 4.98 4
198.8 6.91 6
198.9 7.94 7
199.0 8.72 8
199.1 9.95 9
199.2 10.88 10
199.3 9.88 9
199.4 6.61 6
199.5 2.84 2
200.5 3.51 3
200.6 6.46 6
200.7 12.78 12
200.8 20.62 20
200.9 28.01 27
201.0 34.89 34
201.1 41.51 41
201.2 45.08 45
201.3 40.75 40
201.4 27.69 27
201.5 12.14 12
201.6 2.06 2
202.4 3.07 3
202.5 3.9 3
202.6 5.58 5
202.7 8.41 8
202.8 11.42 11
202.9 13.33 13
203.0 13.97 13
203.1 13.82 13
203.2 12.6 12
203.3 9.68 9
203.4 5.62 5
203.5 2.19 2
210.6 4.62 4
210.7 7.88 7
210.8 13.88 13
210.9 20.4 20
211.0 23.72 23
211.1 21.67 21
211.2 15.97 15
211.3 10.14 10
211.4 5.92 5
211.5 3.15 3
212.7 1.91 1
212.8 3.45 3
212.9 4.88 4
213.0 5.44 5
213.1 5.11 5
213.2 4.43 4
213.3 3.69 3
213.4 2.81 2
213.5 1.75 1
213.6 0.88 0
213.7 0.82 0
213.8 1.8 1
213.9 3.23 3
214.0 4.12 4
214.1 4.04 4
214.2 3.39 3
214.3 2.76 2
214.4 2.7 2
214.5 3.26 3
214.6 6.26 6
214.7 13.75 13
214.8 25.73 25
214.9 37.61 37
215.0 43.54 43
215.1 42.0 41
215.2 35.66 35
215.3 26.74 26
215.4 16.15 16
215.5 6.27 6
215.8 0.47 0
215.9 2.23 2
216.0 4.23 4
216.1 5.63 5
216.2 6.28 6
216.3 6.45 6
216.4 6.29 6
216.5 6.06 6
216.6 7.01 7
216.7 10.9 10
216.8 17.29 17
216.9 22.16 22
217.0 21.95 21
217.1 18.27 18
217.2 15.54 15
217.3 14.55 14
217.4 12.19 12
217.5 7.18 7
217.6 2.22 2
224.6 4.55 4
224.7 6.49 6
224.8 8.36 8
224.9 9.82 9
225.0 11.36 11
225.1 13.33 13
225.2 14.21 14
225.3 11.89 11
225.4 6.85 6
225.5 2.21 2
228.5 1.24 1
228.6 3.85 3
228.7 8.25 8
228.8 13.72 13
228.9 19.28 19
229.0 24.26 24
229.1 28.18 28
229.2 29.81 29
229.3 26.72 26
229.4 18.15 18
229.5 7.66 7
237.6 1.98 1
237.7 3.32 3
237.8 5.16 5
237.9 7.39 7
238.0 8.89 8
238.1 8.42 8
238.2 6.18 6
238.3 3.59 3
238.7 2.84 2
238.8 4.48 4
238.9 6.21 6
239.0 7.42 7
239.1 7.4 7
239.2 6.06 6
239.3 4.02 4
266.4 1.24 1
266.5 3.05 3
266.6 5.2 5
266.7 6.26 6
266.8 7.09 7
266.9 11.2 11
267.0 19.45 19
267.1 26.33 26
267.2 25.42 25
267.3 17.08 17
267.4 7.57 7
267.5 1.95 1
284.6 0.95 0
284.7 3.37 3
284.8 6.72 6
284.9 8.73 8
285.0 7.94 7
285.1 6.01 6
285.2 5.85 5
285.3 7.43 7
285.4 7.7 7
285.5 5.12 5
285.6 1.75 1
//
