MassBank Record: MSBNK-RIKEN_NPDepo-NGA00878
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00878
RECORD_TITLE: Zearalenol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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: splash10-000i-0292000000-f3435089965271e17e4c
PK$NUM_PEAK: 418
PK$PEAK: m/z int. rel.int.
80.7 2.17 2
80.8 3.53 3
80.9 4.73 4
81.0 5.49 5
81.1 5.71 5
81.2 5.25 5
81.3 4.04 4
120.9 4.14 4
121.0 5.36 5
121.1 6.89 6
121.2 8.0 7
121.3 7.51 7
121.4 5.16 5
121.5 2.16 2
134.6 2.52 2
134.7 4.06 4
134.8 6.08 6
134.9 7.83 7
135.0 8.56 8
135.1 8.34 8
135.2 7.93 7
135.3 7.28 7
135.4 5.59 5
135.5 2.95 2
174.5 1.72 1
174.6 3.14 3
174.7 5.58 5
174.8 9.1 9
174.9 12.91 12
175.0 15.36 15
175.1 15.26 15
175.2 12.94 12
175.3 9.58 9
175.4 5.94 5
175.5 2.56 2
176.4 1.35 1
176.5 2.83 2
176.6 5.38 5
176.7 8.88 8
176.8 12.82 12
176.9 16.4 16
177.0 18.97 18
177.1 20.31 20
177.2 20.02 19
177.3 17.09 17
177.4 11.34 11
177.5 4.81 4
188.5 2.22 2
188.6 3.17 3
188.7 5.97 5
188.8 10.75 10
188.9 15.9 15
189.0 19.35 19
189.1 20.32 20
189.2 18.86 18
189.3 14.78 14
189.4 8.63 8
189.5 2.8 2
200.7 2.37 2
200.8 5.14 5
200.9 8.49 8
201.0 10.24 10
201.1 9.2 9
201.2 6.43 6
201.3 3.88 3
202.6 2.29 2
202.7 4.65 4
202.8 7.52 7
202.9 10.36 10
203.0 12.38 12
203.1 12.96 12
203.2 12.2 12
203.3 10.5 10
203.4 7.85 7
203.5 4.44 4
214.5 1.25 1
214.6 3.77 3
214.7 7.65 7
214.8 11.5 11
214.9 14.2 14
215.0 15.37 15
215.1 14.83 14
215.2 12.49 12
215.3 8.88 8
215.4 5.08 5
215.5 2.02 2
216.5 3.94 3
216.6 5.27 5
216.7 6.95 6
216.8 8.93 8
216.9 10.64 10
217.0 11.29 11
217.1 10.79 10
217.2 9.73 9
217.3 8.31 8
217.4 6.09 6
217.5 3.19 3
228.6 2.56 2
228.7 4.2 4
228.8 6.56 6
228.9 9.7 9
229.0 12.38 12
229.1 13.25 13
229.2 12.25 12
229.3 10.13 10
229.4 7.34 7
229.5 4.17 4
232.7 1.1 1
232.8 2.64 2
232.9 4.21 4
233.0 5.01 5
233.1 4.86 4
233.2 4.25 4
233.3 3.59 3
233.4 2.78 2
233.5 1.68 1
233.6 0.65 0
233.7 0.11 0
233.8 0.1 0
233.9 0.17 0
234.0 0.24 0
234.1 0.25 0
234.2 0.24 0
234.3 0.24 0
234.4 0.26 0
234.5 0.27 0
234.6 0.27 0
234.7 0.28 0
234.8 0.38 0
234.9 0.55 0
235.0 0.65 0
235.1 0.61 0
235.2 0.47 0
235.3 0.33 0
235.4 0.24 0
235.5 0.22 0
235.6 0.23 0
235.7 0.25 0
235.8 0.25 0
235.9 0.24 0
236.0 0.25 0
236.1 0.25 0
236.2 0.25 0
236.3 0.25 0
236.4 0.25 0
236.5 0.27 0
236.6 0.27 0
236.7 0.26 0
236.8 0.27 0
236.9 0.29 0
237.0 0.29 0
237.1 0.26 0
237.2 0.24 0
237.3 0.23 0
237.4 0.24 0
237.5 0.24 0
237.6 0.24 0
237.7 0.24 0
237.8 0.23 0
237.9 0.23 0
238.0 0.26 0
238.1 0.4 0
238.2 0.57 0
238.3 0.62 0
238.4 0.5 0
238.5 0.38 0
238.6 0.55 0
238.7 0.99 0
238.8 1.36 1
238.9 1.36 1
239.0 1.02 1
239.1 0.7 0
239.2 0.65 0
239.3 0.81 0
239.4 0.89 0
239.5 0.71 0
239.6 0.42 0
239.7 0.22 0
239.8 0.19 0
239.9 0.23 0
240.0 0.25 0
240.1 0.26 0
240.2 0.25 0
240.3 0.24 0
240.4 0.23 0
240.5 0.24 0
240.6 0.26 0
240.7 0.32 0
240.8 0.42 0
240.9 0.52 0
241.0 0.54 0
241.1 0.46 0
241.2 0.33 0
241.3 0.25 0
241.4 0.24 0
241.5 0.26 0
241.6 0.26 0
241.7 0.25 0
241.8 0.25 0
241.9 0.25 0
242.0 0.26 0
242.1 0.26 0
242.2 0.24 0
242.3 0.21 0
242.4 0.28 0
242.5 0.54 0
242.6 0.97 0
242.7 1.37 1
242.8 1.57 1
242.9 1.64 1
243.0 1.98 1
243.1 2.75 2
243.2 3.45 3
243.3 3.39 3
243.4 2.46 2
243.5 1.29 1
243.6 0.43 0
243.7 0.15 0
243.8 0.13 0
243.9 0.19 0
244.0 0.23 0
244.1 0.24 0
244.2 0.24 0
244.3 0.23 0
244.4 0.23 0
244.5 0.25 0
244.6 0.27 0
244.7 0.27 0
244.8 0.27 0
244.9 0.27 0
245.0 0.3 0
245.1 0.3 0
245.2 0.28 0
245.3 0.26 0
245.4 0.25 0
245.5 0.26 0
245.6 0.25 0
245.7 0.24 0
245.8 0.25 0
245.9 0.25 0
246.0 0.25 0
246.1 0.23 0
246.2 0.2 0
246.3 0.18 0
246.4 0.26 0
246.5 0.49 0
246.6 0.78 0
246.7 0.96 0
246.8 1.17 1
246.9 1.59 1
247.0 1.99 1
247.1 1.85 1
247.2 1.13 1
247.3 0.4 0
247.4 0.11 0
247.5 0.13 0
247.6 0.22 0
247.7 0.25 0
247.8 0.25 0
247.9 0.24 0
248.0 0.24 0
248.1 0.24 0
248.2 0.23 0
248.3 0.22 0
248.4 0.19 0
248.5 0.16 0
248.6 0.23 0
248.7 0.55 0
248.8 1.05 1
248.9 1.33 1
249.0 1.12 1
249.1 0.63 0
249.2 0.29 0
249.3 0.25 0
249.4 0.3 0
249.5 0.31 0
249.6 0.27 0
249.7 0.25 0
249.8 0.24 0
249.9 0.24 0
250.0 0.24 0
250.1 0.24 0
250.2 0.25 0
250.3 0.25 0
250.4 0.25 0
250.5 0.27 0
250.6 0.31 0
250.7 0.33 0
250.8 0.31 0
250.9 0.28 0
251.0 0.27 0
251.1 0.27 0
251.2 0.27 0
251.3 0.24 0
251.4 0.23 0
251.5 0.29 0
251.6 0.42 0
251.7 0.58 0
251.8 0.62 0
251.9 0.51 0
252.0 0.34 0
252.1 0.24 0
252.2 0.23 0
252.3 0.25 0
252.4 0.25 0
252.5 0.25 0
252.6 0.24 0
252.7 0.25 0
252.8 0.25 0
252.9 0.25 0
253.0 0.25 0
253.1 0.25 0
253.2 0.26 0
253.3 0.25 0
253.4 0.25 0
253.5 0.25 0
253.6 0.25 0
253.7 0.25 0
253.8 0.24 0
253.9 0.24 0
254.0 0.25 0
254.1 0.25 0
254.2 0.25 0
254.3 0.24 0
254.4 0.24 0
254.5 0.25 0
254.6 0.24 0
254.7 0.24 0
254.8 0.25 0
254.9 0.26 0
255.0 0.26 0
255.1 0.25 0
255.2 0.25 0
255.3 0.25 0
255.4 0.25 0
255.5 0.24 0
255.6 0.26 0
255.7 0.27 0
255.8 0.28 0
255.9 0.26 0
256.0 0.24 0
256.1 0.19 0
256.2 0.12 0
256.3 0.08 0
256.4 0.26 0
256.5 0.92 0
256.6 1.8 1
256.7 2.94 2
256.8 4.78 4
256.9 7.73 7
257.0 11.38 11
257.1 14.48 14
257.2 15.98 15
257.3 15.32 15
257.4 12.21 12
257.5 7.27 7
257.6 2.49 2
258.7 1.35 1
258.8 3.14 3
258.9 4.73 4
259.0 5.56 5
259.1 6.03 6
259.2 6.38 6
259.3 5.94 5
259.4 4.18 4
266.5 1.82 1
266.6 2.87 2
266.7 5.21 5
266.8 10.33 10
266.9 19.07 19
267.0 29.48 29
267.1 37.04 37
267.2 38.42 38
267.3 33.79 33
267.4 25.25 25
267.5 14.99 14
267.6 5.75 5
267.7 0.71 0
284.2 0.2 0
284.3 2.14 2
284.4 5.91 5
284.5 9.51 9
284.6 12.72 12
284.7 20.04 20
284.8 36.87 36
284.9 62.05 61
285.0 86.37 86
285.1 99.95 99
285.2 100.0 99
285.3 89.64 89
285.4 71.08 71
285.5 45.41 45
285.6 18.59 18
285.7 0.8 0
302.5 3.42 3
302.6 6.22 6
302.7 11.34 11
302.8 18.6 18
302.9 27.83 27
303.0 37.78 37
303.1 45.02 44
303.2 46.33 46
303.3 41.19 41
303.4 31.11 31
303.5 18.34 18
303.6 6.52 6
303.7 0.02 0
320.6 1.21 1
320.7 2.93 2
320.8 5.3 5
320.9 7.13 7
321.0 7.95 7
321.1 8.32 8
321.2 8.83 8
321.3 9.29 9
321.4 8.78 8
321.5 6.58 6
321.6 3.29 3
//
system version 2.2.8-SNAPSHOT