ACCESSION: MSBNK-Athens_Univ-AU596504
RECORD_TITLE: Aflatoxin G2; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2020.04.11
AUTHORS: Varvara Nikolopoulou, Anthi Panara, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5965
CH$NAME: Aflatoxin G2
CH$NAME: Dihydroaflatoxin G1
CH$NAME: 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,9,11,13(18)-tetraene-17,19-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C17H14O7
CH$EXACT_MASS: 330.074
CH$SMILES: COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5CCOC5OC4=C1
CH$IUPAC: InChI=1S/C17H14O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h6,8,17H,2-5H2,1H3
CH$LINK: CAS
7241-98-7
CH$LINK: CHEMSPIDER
22132
CH$LINK: INCHIKEY
WPCVRWVBBXIRMA-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:23670
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.731 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 331.0807
MS$FOCUSED_ION: PRECURSOR_M/Z 331.0812
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0
PK$SPLASH: splash10-00kr-0790000000-a2c4e5eff261edf83a75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0539 C9H7+ 1 115.0542 -3.17
116.0596 C9H8+ 1 116.0621 -21.24
117.0698 C9H9+ 1 117.0699 -0.6
118.04 C8H6O+ 1 118.0413 -10.9
119.0479 C8H7O+ 1 119.0491 -10.25
121.065 C8H9O+ 1 121.0648 1.54
127.054 C10H7+ 1 127.0542 -1.73
128.0613 C10H8+ 1 128.0621 -5.78
129.0332 C9H5O+ 1 129.0335 -2.41
129.0691 C10H9+ 1 129.0699 -6.16
130.0416 C9H6O+ 1 130.0413 2.09
130.0765 C10H10+ 1 130.0777 -9.21
131.0482 C9H7O+ 1 131.0491 -7.3
131.0842 C10H11+ 1 131.0855 -9.85
132.0557 C9H8O+ 1 132.057 -9.3
133.0272 C8H5O2+ 1 133.0284 -9.28
133.0639 C9H9O+ 1 133.0648 -6.64
135.043 C8H7O2+ 1 135.0441 -8.13
137.0592 C8H9O2+ 1 137.0597 -3.57
139.0534 C11H7+ 1 139.0542 -5.81
140.061 C11H8+ 1 140.0621 -7.51
141.0693 C11H9+ 1 141.0699 -4.41
142.0765 C11H10+ 1 142.0777 -8.68
143.048 C10H7O+ 1 143.0491 -8.31
143.0843 C11H11+ 1 143.0855 -8.58
144.0559 C10H8O+ 1 144.057 -7.12
145.0278 C9H5O2+ 1 145.0284 -4.29
145.0641 C10H9O+ 1 145.0648 -4.52
145.1007 C11H13+ 1 145.1012 -3.28
146.0356 C9H6O2+ 1 146.0362 -4.36
146.0697 C10H10O+ 1 146.0726 -20.28
147.0432 C9H7O2+ 1 147.0441 -5.87
147.0794 C10H11O+ 1 147.0804 -6.79
148.0497 C9H8O2+ 1 148.0519 -14.43
149.0595 C9H9O2+ 1 149.0597 -1.54
151.0548 C12H7+ 1 151.0542 3.59
151.0748 C9H11O2+ 1 151.0754 -3.73
152.0613 C12H8+ 1 152.0621 -4.81
153.0692 C12H9+ 1 153.0699 -4.1
154.0759 C12H10+ 1 154.0777 -11.64
155.0488 C11H7O+ 1 155.0491 -2.07
155.0584 C4H11O6+ 1 155.055 21.63
155.0846 C12H11+ 1 155.0855 -5.79
156.0559 C11H8O+ 1 156.057 -7.05
157.0278 C10H5O2+ 1 157.0284 -3.93
157.0644 C11H9O+ 1 157.0648 -2.58
158.0347 C10H6O2+ 1 158.0362 -9.97
158.0718 C11H10O+ 1 158.0726 -5.28
159.0434 C10H7O2+ 1 159.0441 -4.24
159.079 C11H11O+ 1 159.0804 -8.75
160.0515 C10H8O2+ 1 160.0519 -2.31
161.0231 C9H5O3+ 1 161.0233 -1.43
161.0591 C10H9O2+ 1 161.0597 -3.63
161.0948 C11H13O+ 1 161.0961 -8.07
162.0636 C10H10O2+ 1 162.0675 -24.33
163.0385 C9H7O3+ 1 163.039 -2.63
163.0749 C10H11O2+ 1 163.0754 -2.82
164.0449 C9H8O3+ 1 164.0468 -11.72
165.054 C9H9O3+ 1 165.0546 -3.62
165.0691 C13H9+ 1 165.0699 -4.62
166.0742 C13H10+ 1 166.0777 -20.81
167.0862 C13H11+ 1 167.0855 3.93
168.0565 C12H8O+ 1 168.057 -2.88
169.0284 C11H5O2+ 1 169.0284 -0.23
169.064 C12H9O+ 1 169.0648 -4.87
170.0711 C12H10O+ 1 170.0726 -8.96
171.0434 C11H7O2+ 1 171.0441 -4
171.0794 C12H11O+ 1 171.0804 -6.11
172.05 C11H8O2+ 1 172.0519 -10.66
172.085 C12H12O+ 1 172.0883 -18.94
173.0229 C10H5O3+ 1 173.0233 -2.49
173.0588 C11H9O2+ 1 173.0597 -5.44
173.0951 C12H13O+ 1 173.0961 -5.61
174.0299 C10H6O3+ 1 174.0311 -7.44
174.0656 C11H10O2+ 1 174.0675 -11.35
175.0382 C10H7O3+ 1 175.039 -4.19
175.0739 C11H11O2+ 1 175.0754 -8.48
176.0446 C10H8O3+ 1 176.0468 -12.41
177.0538 C10H9O3+ 1 177.0546 -4.83
178.0609 C10H10O3+ 1 178.0624 -8.44
179.0686 C10H11O3+ 1 179.0703 -9.35
181.0641 C13H9O+ 1 181.0648 -3.96
182.0711 C13H10O+ 1 182.0726 -8.35
183.0429 C12H7O2+ 1 183.0441 -6.44
183.0803 C13H11O+ 1 183.0804 -0.64
184.0509 C12H8O2+ 1 184.0519 -5.32
184.0865 C13H12O+ 1 184.0883 -9.49
185.0591 C12H9O2+ 1 185.0597 -3.37
185.0955 C13H13O+ 1 185.0961 -3.22
186.0313 C11H6O3+ 1 186.0311 1
186.0665 C12H10O2+ 1 186.0675 -5.46
187.0382 C11H7O3+ 1 187.039 -4.23
187.0746 C12H11O2+ 1 187.0754 -3.93
188.0462 C11H8O3+ 1 188.0468 -3
188.0812 C12H12O2+ 1 188.0832 -10.79
189.0541 C11H9O3+ 1 189.0546 -2.66
190.0586 C11H10O3+ 1 190.0624 -19.99
191.0332 C10H7O4+ 1 191.0339 -3.67
191.0685 C11H11O3+ 1 191.0703 -9.3
192.0384 C10H8O4+ 1 192.0417 -17.31
192.0739 C11H12O3+ 1 192.0781 -21.82
193.0492 C10H9O4+ 1 193.0495 -1.85
195.0448 C13H7O2+ 1 195.0441 3.84
195.0783 C14H11O+ 1 195.0804 -10.81
196.0508 C13H8O2+ 1 196.0519 -5.59
197.0229 C12H5O3+ 1 197.0233 -1.99
197.0588 C13H9O2+ 1 197.0597 -4.38
198.0665 C13H10O2+ 1 198.0675 -5.31
199.0384 C12H7O3+ 1 199.039 -3.07
199.0742 C13H11O2+ 1 199.0754 -6.05
200.0456 C12H8O3+ 1 200.0468 -5.91
200.0811 C13H12O2+ 1 200.0832 -10.43
201.0537 C12H9O3+ 1 201.0546 -4.67
201.0904 C13H13O2+ 1 201.091 -2.87
202.0609 C12H10O3+ 1 202.0624 -7.79
203.0332 C11H7O4+ 1 203.0339 -3.6
203.0684 C12H11O3+ 1 203.0703 -9.26
204.0381 C11H8O4+ 1 204.0417 -17.8
204.0731 C12H12O3+ 1 204.0781 -24.29
205.0486 C11H9O4+ 1 205.0495 -4.6
205.0854 C12H13O3+ 1 205.0859 -2.61
207.0657 C11H11O4+ 1 207.0652 2.51
207.0996 C12H15O3+ 1 207.1016 -9.43
209.0601 C14H9O2+ 1 209.0597 1.67
210.0671 C14H10O2+ 1 210.0675 -2.07
211.0371 C13H7O3+ 1 211.039 -8.68
211.0746 C14H11O2+ 1 211.0754 -3.48
212.0459 C13H8O3+ 1 212.0468 -4.05
212.0803 C14H12O2+ 1 212.0832 -13.44
213.0538 C13H9O3+ 1 213.0546 -3.69
213.0903 C14H13O2+ 1 213.091 -3.28
214.026 C12H6O4+ 1 214.0261 -0.4
214.0616 C13H10O3+ 1 214.0624 -3.99
215.0331 C12H7O4+ 1 215.0339 -3.74
215.0686 C13H11O3+ 1 215.0703 -7.94
216.0404 C12H8O4+ 1 216.0417 -5.94
216.0768 C13H12O3+ 1 216.0781 -5.89
217.049 C12H9O4+ 1 217.0495 -2.59
217.0853 C13H13O3+ 1 217.0859 -2.69
218.0533 C12H10O4+ 1 218.0574 -18.4
218.0884 C13H14O3+ 1 218.0937 -24.43
219.0288 C11H7O5+ 1 219.0288 0.22
219.0643 C12H11O4+ 1 219.0652 -3.87
219.0908 C9H15O6+ 1 219.0863 20.44
221.0431 C11H9O5+ 1 221.0444 -5.92
223.0383 C14H7O3+ 1 223.039 -2.81
224.0466 C14H8O3+ 1 224.0468 -1.01
225.0181 C13H5O4+ 1 225.0182 -0.51
225.0541 C14H9O3+ 1 225.0546 -2.42
226.0617 C14H10O3+ 1 226.0624 -3.16
227.0334 C13H7O4+ 1 227.0339 -2.25
227.0696 C14H11O3+ 1 227.0703 -3.13
228.0401 C13H8O4+ 1 228.0417 -7.23
228.0763 C14H12O3+ 1 228.0781 -7.82
229.0489 C13H9O4+ 1 229.0495 -2.69
229.085 C14H13O3+ 1 229.0859 -3.85
230.0538 C13H10O4+ 1 230.0574 -15.48
230.0887 C14H14O3+ 1 230.0937 -22.05
231.0267 C12H7O5+ 1 231.0288 -9.15
231.0638 C13H11O4+ 1 231.0652 -6.15
232.0707 C13H12O4+ 1 232.073 -9.74
233.044 C12H9O5+ 1 233.0444 -1.75
235.0961 C13H15O4+ 1 235.0965 -1.75
237.0527 C15H9O3+ 1 237.0546 -7.97
238.0612 C15H10O3+ 1 238.0624 -5.08
239.0331 C14H7O4+ 1 239.0339 -3.2
239.0683 C15H11O3+ 1 239.0703 -8.44
240.0405 C14H8O4+ 1 240.0417 -5.03
241.0126 C13H5O5+ 1 241.0131 -2.48
241.0493 C14H9O4+ 1 241.0495 -1.09
241.0852 C15H13O3+ 1 241.0859 -2.86
242.0191 C13H6O5+ 1 242.021 -7.78
242.0562 C14H10O4+ 1 242.0574 -4.9
242.0879 C15H14O3+ 1 242.0937 -24.13
243.0288 C13H7O5+ 1 243.0288 -0.14
243.064 C14H11O4+ 1 243.0652 -4.97
244.0325 C13H8O5+ 1 244.0366 -17.04
244.0696 C14H12O4+ 1 244.073 -14.09
245.0438 C13H9O5+ 1 245.0444 -2.57
245.0804 C14H13O4+ 1 245.0808 -1.66
246.0841 C14H14O4+ 1 246.0887 -18.47
247.0595 C13H11O5+ 1 247.0601 -2.25
247.0867 C10H15O7+ 1 247.0812 22
252.041 C15H8O4+ 1 252.0417 -2.72
253.0487 C15H9O4+ 1 253.0495 -3.49
254.0561 C15H10O4+ 1 254.0574 -4.96
255.0282 C14H7O5+ 1 255.0288 -2.19
255.0637 C15H11O4+ 1 255.0652 -5.96
256.0343 C14H8O5+ 1 256.0366 -9.05
256.0705 C15H12O4+ 1 256.073 -9.73
257.0436 C14H9O5+ 1 257.0444 -3.16
257.0802 C15H13O4+ 1 257.0808 -2.35
258.0471 C14H10O5+ 1 258.0523 -20.05
258.0829 C15H14O4+ 1 258.0887 -22.24
259.058 C14H11O5+ 1 259.0601 -8.22
261.0363 C13H9O6+ 1 261.0394 -11.58
267.0649 C16H11O4+ 1 267.0652 -1.16
268.0365 C15H8O5+ 1 268.0366 -0.39
269.0431 C15H9O5+ 1 269.0444 -5.16
269.0799 C16H13O4+ 1 269.0808 -3.45
270.0493 C15H10O5+ 1 270.0523 -10.89
271.023 C14H7O6+ 1 271.0237 -2.7
271.059 C15H11O5+ 1 271.0601 -4.07
272.0665 C15H12O5+ 1 272.0679 -5.42
273.0742 C15H13O5+ 1 273.0757 -5.7
275.0536 C14H11O6+ 1 275.055 -5.08
276.0572 C14H12O6+ 1 276.0628 -20.28
280.0358 C16H8O5+ 1 280.0366 -2.9
283.0219 C15H7O6+ 1 283.0237 -6.58
283.0592 C16H11O5+ 1 283.0601 -3.12
284.0645 C16H12O5+ 1 284.0679 -12.16
285.0753 C16H13O5+ 1 285.0757 -1.63
286.0785 C16H14O5+ 1 286.0836 -17.65
287.0548 C15H11O6+ 1 287.055 -0.81
287.0872 C16H15O5+ 1 287.0914 -14.71
288.0571 C15H12O6+ 1 288.0628 -19.97
297.0387 C16H9O6+ 1 297.0394 -2.37
298.0465 C16H10O6+ 1 298.0472 -2.19
301.0692 C16H13O6+ 1 301.0707 -4.85
303.0856 C16H15O6+ 1 303.0863 -2.34
313.0699 C17H13O6+ 1 313.0707 -2.48
314.0728 C17H14O6+ 1 314.0785 -17.99
331.0815 C17H15O7+ 1 331.0812 0.8
PK$NUM_PEAK: 223
PK$PEAK: m/z int. rel.int.
115.0539 6704 51
116.0596 1304 9
117.0698 2308 17
118.04 1168 8
119.0479 832 6
121.065 680 5
127.054 2288 17
128.0613 12584 96
129.0332 920 7
129.0691 7628 58
130.0416 936 7
130.0765 2024 15
131.0482 5088 38
131.0842 2524 19
132.0557 1500 11
133.0272 656 5
133.0639 4056 31
135.043 1740 13
137.0592 1444 11
139.0534 1180 9
140.061 1436 10
141.0693 12268 93
142.0765 5256 40
143.048 5748 43
143.0843 3844 29
144.0559 4916 37
145.0278 2216 16
145.0641 12608 96
145.1007 1084 8
146.0356 4704 35
146.0697 2016 15
147.0432 6128 46
147.0794 2024 15
148.0497 1172 8
149.0595 1496 11
151.0548 740 5
151.0748 696 5
152.0613 6568 50
153.0692 8944 68
154.0759 3244 24
155.0488 3288 25
155.0584 3528 26
155.0846 3784 28
156.0559 2120 16
157.0278 1328 10
157.0644 10352 79
158.0347 1168 8
158.0718 11896 91
159.0434 6576 50
159.079 7140 54
160.0515 3996 30
161.0231 912 6
161.0591 7096 54
161.0948 1376 10
162.0636 940 7
163.0385 2344 17
163.0749 1168 8
164.0449 1588 12
165.054 804 6
165.0691 3448 26
166.0742 704 5
167.0862 856 6
168.0565 4484 34
169.0284 728 5
169.064 10660 81
170.0711 7432 56
171.0434 11764 90
171.0794 7344 56
172.05 4852 37
172.085 1232 9
173.0229 5152 39
173.0588 16120 123
173.0951 5736 43
174.0299 1776 13
174.0656 7420 56
175.0382 9788 74
175.0739 3504 26
176.0446 2252 17
177.0538 4608 35
178.0609 3404 26
179.0686 2228 17
181.0641 5040 38
182.0711 1964 15
183.0429 2552 19
183.0803 3204 24
184.0509 3044 23
184.0865 744 5
185.0591 20696 158
185.0955 1548 11
186.0313 2488 19
186.0665 14976 114
187.0382 7648 58
187.0746 10864 83
188.0462 5616 42
188.0812 2692 20
189.0541 130580 999
190.0586 18692 143
191.0332 5592 42
191.0685 4968 38
192.0384 828 6
192.0739 836 6
193.0492 1956 14
195.0448 924 7
195.0783 712 5
196.0508 2008 15
197.0229 988 7
197.0588 11248 86
198.0665 12700 97
199.0384 10200 78
199.0742 9404 71
200.0456 10044 76
200.0811 2744 20
201.0537 39280 300
201.0904 22840 174
202.0609 18300 140
203.0332 8292 63
203.0684 7432 56
204.0381 1216 9
204.0731 1148 8
205.0486 1580 12
205.0854 1316 10
207.0657 728 5
207.0996 1804 13
209.0601 1612 12
210.0671 936 7
211.0371 2272 17
211.0746 5016 38
212.0459 13448 102
212.0803 1304 9
213.0538 15740 120
213.0903 3376 25
214.026 2488 19
214.0616 29652 226
215.0331 3832 29
215.0686 21224 162
216.0404 1604 12
216.0768 11408 87
217.049 8704 66
217.0853 79224 606
218.0533 1512 11
218.0884 11012 84
219.0288 844 6
219.0643 1872 14
219.0908 1100 8
221.0431 4216 32
223.0383 740 5
224.0466 2300 17
225.0181 792 6
225.0541 11852 90
226.0617 11368 86
227.0334 6056 46
227.0696 18208 139
228.0401 2608 19
228.0763 7564 57
229.0489 24004 183
229.085 15124 115
230.0538 4596 35
230.0887 2612 19
231.0267 672 5
231.0638 2992 22
232.0707 1212 9
233.044 684 5
235.0961 1344 10
237.0527 1048 8
238.0612 1104 8
239.0331 1592 12
239.0683 2816 21
240.0405 996 7
241.0126 756 5
241.0493 12352 94
241.0852 11844 90
242.0191 1100 8
242.0562 14520 111
242.0879 1816 13
243.0288 4732 36
243.064 15468 118
244.0325 748 5
244.0696 3440 26
245.0438 4212 32
245.0804 41936 320
246.0841 7744 59
247.0595 1204 9
247.0867 1020 7
252.041 1644 12
253.0487 2828 21
254.0561 2672 20
255.0282 4360 33
255.0637 3452 26
256.0343 968 7
256.0705 1752 13
257.0436 33316 254
257.0802 19712 150
258.0471 4240 32
258.0829 3416 26
259.058 1284 9
261.0363 1132 8
267.0649 1352 10
268.0365 844 6
269.0431 15468 118
269.0799 1572 12
270.0493 5492 42
271.023 752 5
271.059 2196 16
272.0665 720 5
273.0742 800 6
275.0536 15924 121
276.0572 2916 22
280.0358 824 6
283.0219 1220 9
283.0592 1968 15
284.0645 1188 9
285.0753 19840 151
286.0785 3868 29
287.0548 6964 53
287.0872 1008 7
288.0571 1500 11
297.0387 1504 11
298.0465 1272 9
301.0692 1144 8
303.0856 2796 21
313.0699 9752 74
314.0728 2216 16
331.0815 4860 37
//
