ACCESSION: MSBNK-Athens_Univ-AU596503
RECORD_TITLE: Aflatoxin G2; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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$FOCUSED_ION: BASE_PEAK 331.081
MS$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: splash10-06uj-0292000000-3fb35974abd8fb24d1a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0545 C9H7+ 1 115.0542 2.58
117.0691 C9H9+ 1 117.0699 -6.55
122.06 C4H10O4+ 1 122.0574 21.65
127.0542 C10H7+ 1 127.0542 -0.03
128.062 C10H8+ 1 128.0621 -0.62
129.0692 C10H9+ 1 129.0699 -4.97
130.0768 C10H10+ 1 130.0777 -6.65
131.0491 C9H7O+ 1 131.0491 -0.34
131.0854 C10H11+ 1 131.0855 -1.17
133.0639 C9H9O+ 1 133.0648 -6.74
137.0588 C8H9O2+ 1 137.0597 -6.82
141.0698 C11H9+ 1 141.0699 -0.73
142.0772 C11H10+ 1 142.0777 -3.83
143.0492 C10H7O+ 1 143.0491 0.29
143.0843 C11H11+ 1 143.0855 -8.37
144.0563 C10H8O+ 1 144.057 -4.61
145.0276 C9H5O2+ 1 145.0284 -5.23
145.064 C10H9O+ 1 145.0648 -5.59
145.1001 C11H13+ 1 145.1012 -7.69
146.0365 C9H6O2+ 1 146.0362 1.73
147.0439 C9H7O2+ 1 147.0441 -0.73
147.0795 C10H11O+ 1 147.0804 -6.45
148.0503 C9H8O2+ 1 148.0519 -10.64
149.0226 C8H5O3+ 1 149.0233 -5
149.0578 C9H9O2+ 1 149.0597 -12.97
152.0618 C12H8+ 1 152.0621 -1.7
153.0691 C12H9+ 1 153.0699 -4.99
154.0755 C12H10+ 1 154.0777 -14.46
155.0495 C11H7O+ 1 155.0491 2.51
155.0577 C4H11O6+ 1 155.055 17.35
155.0855 C12H11+ 1 155.0855 -0.35
156.0555 C11H8O+ 1 156.057 -9.57
157.0647 C11H9O+ 1 157.0648 -0.49
158.0719 C11H10O+ 1 158.0726 -4.31
159.0437 C10H7O2+ 1 159.0441 -2.54
159.0795 C11H11O+ 1 159.0804 -5.81
160.0501 C10H8O2+ 1 160.0519 -11.19
161.0594 C10H9O2+ 1 161.0597 -2.03
161.0946 C11H13O+ 1 161.0961 -8.98
163.0387 C9H7O3+ 1 163.039 -1.44
164.0464 C9H8O3+ 1 164.0468 -2.37
165.0537 C9H9O3+ 1 165.0546 -5.57
165.0698 C13H9+ 1 165.0699 -0.21
165.0914 C10H13O2+ 1 165.091 2.49
166.0764 C13H10+ 1 166.0777 -8.04
167.0858 C13H11+ 1 167.0855 1.34
168.0578 C12H8O+ 1 168.057 5.22
169.0646 C12H9O+ 1 169.0648 -1.07
170.0719 C12H10O+ 1 170.0726 -3.99
171.0436 C11H7O2+ 1 171.0441 -2.43
171.0792 C12H11O+ 1 171.0804 -7.52
172.0505 C11H8O2+ 1 172.0519 -7.83
172.0847 C12H12O+ 1 172.0883 -20.54
173.0235 C10H5O3+ 1 173.0233 0.89
173.059 C11H9O2+ 1 173.0597 -4.22
173.0956 C12H13O+ 1 173.0961 -2.74
174.066 C11H10O2+ 1 174.0675 -8.98
174.1003 C12H14O+ 1 174.1039 -20.85
175.0389 C10H7O3+ 1 175.039 -0.38
175.0753 C11H11O2+ 1 175.0754 -0.33
176.0447 C10H8O3+ 1 176.0468 -11.9
177.054 C10H9O3+ 1 177.0546 -3.44
178.0601 C10H10O3+ 1 178.0624 -13.02
179.0692 C10H11O3+ 1 179.0703 -6.25
181.0645 C13H9O+ 1 181.0648 -1.78
182.0716 C13H10O+ 1 182.0726 -5.84
183.0443 C12H7O2+ 1 183.0441 1.35
183.0798 C13H11O+ 1 183.0804 -3.45
184.0514 C12H8O2+ 1 184.0519 -2.36
185.0596 C12H9O2+ 1 185.0597 -0.83
185.0956 C13H13O+ 1 185.0961 -2.74
186.0307 C11H6O3+ 1 186.0311 -2.19
186.0671 C12H10O2+ 1 186.0675 -2.35
187.038 C11H7O3+ 1 187.039 -4.94
187.0739 C12H11O2+ 1 187.0754 -7.69
188.0457 C11H8O3+ 1 188.0468 -5.69
188.0804 C12H12O2+ 1 188.0832 -14.58
189.054 C11H9O3+ 1 189.0546 -3.05
189.0909 C12H13O2+ 1 189.091 -0.52
190.0594 C11H10O3+ 1 190.0624 -16.27
191.0331 C10H7O4+ 1 191.0339 -4.11
191.0702 C11H11O3+ 1 191.0703 -0.51
193.0494 C10H9O4+ 1 193.0495 -0.75
195.0794 C14H11O+ 1 195.0804 -5.52
196.0497 C13H8O2+ 1 196.0519 -11.26
197.0594 C13H9O2+ 1 197.0597 -1.63
198.0667 C13H10O2+ 1 198.0675 -4.2
199.0381 C12H7O3+ 1 199.039 -4.46
199.0748 C13H11O2+ 1 199.0754 -2.99
200.0457 C12H8O3+ 1 200.0468 -5.26
200.0802 C13H12O2+ 1 200.0832 -14.68
201.0543 C12H9O3+ 1 201.0546 -1.38
201.0906 C13H13O2+ 1 201.091 -1.99
202.0613 C12H10O3+ 1 202.0624 -5.87
203.0335 C11H7O4+ 1 203.0339 -1.9
203.0692 C12H11O3+ 1 203.0703 -5.14
204.0374 C11H8O4+ 1 204.0417 -20.88
204.0733 C12H12O3+ 1 204.0781 -23.64
205.049 C11H9O4+ 1 205.0495 -2.83
205.0857 C12H13O3+ 1 205.0859 -1.31
207.0629 C11H11O4+ 1 207.0652 -11.25
207.1017 C12H15O3+ 1 207.1016 0.81
209.0588 C14H9O2+ 1 209.0597 -4.16
210.0669 C14H10O2+ 1 210.0675 -2.89
211.0394 C13H7O3+ 1 211.039 2.09
211.0751 C14H11O2+ 1 211.0754 -1.4
212.0462 C13H8O3+ 1 212.0468 -2.83
212.0812 C14H12O2+ 1 212.0832 -9.5
213.0538 C13H9O3+ 1 213.0546 -3.97
213.0901 C14H13O2+ 1 213.091 -4.31
214.0622 C13H10O3+ 1 214.0624 -1.06
215.033 C12H7O4+ 1 215.0339 -4.22
215.0694 C13H11O3+ 1 215.0703 -4.27
216.0404 C12H8O4+ 1 216.0417 -6.05
216.0775 C13H12O3+ 1 216.0781 -2.83
217.0488 C12H9O4+ 1 217.0495 -3.26
217.0856 C13H13O3+ 1 217.0859 -1.52
218.0536 C12H10O4+ 1 218.0574 -17.46
218.0888 C13H14O3+ 1 218.0937 -22.62
219.0647 C12H11O4+ 1 219.0652 -2.34
221.0439 C11H9O5+ 1 221.0444 -2.6
224.0465 C14H8O3+ 1 224.0468 -1.37
225.0543 C14H9O3+ 1 225.0546 -1.61
226.0617 C14H10O3+ 1 226.0624 -3.12
227.0331 C13H7O4+ 1 227.0339 -3.26
227.0696 C14H11O3+ 1 227.0703 -2.99
228.0405 C13H8O4+ 1 228.0417 -5.4
228.0764 C14H12O3+ 1 228.0781 -7.33
229.0492 C13H9O4+ 1 229.0495 -1.43
229.0855 C14H13O3+ 1 229.0859 -1.86
230.0537 C13H10O4+ 1 230.0574 -15.91
230.0887 C14H14O3+ 1 230.0937 -21.72
231.064 C13H11O4+ 1 231.0652 -5.12
231.0972 C14H15O3+ 1 231.1016 -18.78
232.0683 C13H12O4+ 1 232.073 -20.49
233.0805 C13H13O4+ 1 233.0808 -1.4
235.0955 C13H15O4+ 1 235.0965 -4.23
237.0547 C15H9O3+ 1 237.0546 0.37
238.0628 C15H10O3+ 1 238.0624 1.3
239.0335 C14H7O4+ 1 239.0339 -1.51
239.0696 C15H11O3+ 1 239.0703 -2.63
240.0747 C15H12O3+ 1 240.0781 -14.13
241.0489 C14H9O4+ 1 241.0495 -2.62
241.0853 C15H13O3+ 1 241.0859 -2.4
242.0566 C14H10O4+ 1 242.0574 -3.29
242.0882 C15H14O3+ 1 242.0937 -22.99
243.0274 C13H7O5+ 1 243.0288 -5.64
243.0643 C14H11O4+ 1 243.0652 -3.54
244.0702 C14H12O4+ 1 244.073 -11.66
245.0807 C14H13O4+ 1 245.0808 -0.75
246.0836 C14H14O4+ 1 246.0887 -20.44
247.0611 C13H11O5+ 1 247.0601 3.86
252.0414 C15H8O4+ 1 252.0417 -1.26
253.0472 C15H9O4+ 1 253.0495 -9.1
254.0575 C15H10O4+ 1 254.0574 0.57
255.0268 C14H7O5+ 1 255.0288 -7.68
255.0641 C15H11O4+ 1 255.0652 -4.08
256.0703 C15H12O4+ 1 256.073 -10.75
257.0443 C14H9O5+ 1 257.0444 -0.64
257.0806 C15H13O4+ 1 257.0808 -1.03
258.0472 C14H10O5+ 1 258.0523 -19.85
258.0837 C15H14O4+ 1 258.0887 -19.23
259.0581 C14H11O5+ 1 259.0601 -7.86
259.0922 C15H15O4+ 1 259.0965 -16.51
260.0646 C14H12O5+ 1 260.0679 -12.75
261.0401 C13H9O6+ 1 261.0394 2.68
262.0443 C13H10O6+ 1 262.0472 -10.87
263.0905 C14H15O5+ 1 263.0914 -3.47
267.0646 C16H11O4+ 1 267.0652 -2.09
269.0434 C15H9O5+ 1 269.0444 -3.85
269.0798 C16H13O4+ 1 269.0808 -3.94
270.0507 C15H10O5+ 1 270.0523 -5.65
270.0836 C16H14O4+ 1 270.0887 -18.63
271.0223 C14H7O6+ 1 271.0237 -5.23
271.0582 C15H11O5+ 1 271.0601 -6.84
272.0673 C15H12O5+ 1 272.0679 -2.21
273.0757 C15H13O5+ 1 273.0757 -0.35
275.0544 C14H11O6+ 1 275.055 -2.11
276.0583 C14H12O6+ 1 276.0628 -16.53
280.0345 C16H8O5+ 1 280.0366 -7.5
281.0446 C16H9O5+ 1 281.0444 0.48
282.0506 C16H10O5+ 1 282.0523 -5.81
283.022 C15H7O6+ 1 283.0237 -6.15
283.0596 C16H11O5+ 1 283.0601 -1.71
284.0675 C16H12O5+ 1 284.0679 -1.46
285.0754 C16H13O5+ 1 285.0757 -1.07
286.0416 C15H10O6+ 1 286.0472 -19.64
286.0781 C16H14O5+ 1 286.0836 -19.1
287.0542 C15H11O6+ 1 287.055 -2.82
287.0894 C16H15O5+ 1 287.0914 -7.05
288.0589 C15H12O6+ 1 288.0628 -13.55
289.0352 C14H9O7+ 1 289.0343 3.2
289.0689 C15H13O6+ 1 289.0707 -6.04
295.0591 C17H11O5+ 1 295.0601 -3.48
297.0384 C16H9O6+ 1 297.0394 -3.34
298.0467 C16H10O6+ 1 298.0472 -1.54
299.0498 C16H11O6+ 1 299.055 -17.56
301.0704 C16H13O6+ 1 301.0707 -0.97
302.0761 C16H14O6+ 1 302.0785 -7.96
303.0484 C15H11O7+ 1 303.0499 -4.96
303.0859 C16H15O6+ 1 303.0863 -1.23
311.0507 C17H11O6+ 1 311.055 -13.96
313.07 C17H13O6+ 1 313.0707 -1.99
314.0736 C17H14O6+ 1 314.0785 -15.59
315.0493 C16H11O7+ 1 315.0499 -2.05
316.0558 C16H12O7+ 1 316.0578 -6.16
329.0631 C17H13O7+ 1 329.0656 -7.41
331.0805 C17H15O7+ 1 331.0812 -2.15
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
115.0545 1592 12
117.0691 764 6
122.06 1456 11
127.0542 884 6
128.062 3672 29
129.0692 2976 23
130.0768 740 5
131.0491 1364 10
131.0854 1168 9
133.0639 1428 11
137.0588 916 7
141.0698 3176 25
142.0772 2284 18
143.0492 1340 10
143.0843 2740 21
144.0563 1548 12
145.0276 952 7
145.064 4156 32
145.1001 764 6
146.0365 852 6
147.0439 2964 23
147.0795 1200 9
148.0503 868 6
149.0226 676 5
149.0578 796 6
152.0618 2200 17
153.0691 3832 30
154.0755 1452 11
155.0495 1144 9
155.0577 1012 8
155.0855 3016 23
156.0555 696 5
157.0647 3536 27
158.0719 4116 32
159.0437 1564 12
159.0795 2856 22
160.0501 1544 12
161.0594 3336 26
161.0946 1004 7
163.0387 1352 10
164.0464 1228 9
165.0537 844 6
165.0698 1804 14
165.0914 668 5
166.0764 636 5
167.0858 824 6
168.0578 1228 9
169.0646 5260 41
170.0719 3752 29
171.0436 3848 30
171.0792 4304 34
172.0505 1544 12
172.0847 972 7
173.0235 1716 13
173.059 8020 63
173.0956 4452 35
174.066 2684 21
174.1003 788 6
175.0389 5224 41
175.0753 2676 21
176.0447 936 7
177.054 2860 22
178.0601 1544 12
179.0692 1584 12
181.0645 2844 22
182.0716 1652 13
183.0443 908 7
183.0798 3272 25
184.0514 1556 12
185.0596 7512 59
185.0956 2264 17
186.0307 888 7
186.0671 7112 56
187.038 2344 18
187.0739 8316 65
188.0457 2200 17
188.0804 2024 16
189.054 53212 421
189.0909 5100 40
190.0594 7272 57
191.0331 1940 15
191.0702 4940 39
193.0494 1456 11
195.0794 1452 11
196.0497 704 5
197.0594 5612 44
198.0667 7316 57
199.0381 4316 34
199.0748 8768 69
200.0457 4256 33
200.0802 1928 15
201.0543 18612 147
201.0906 28928 228
202.0613 8720 69
203.0335 4864 38
203.0692 7956 62
204.0374 804 6
204.0733 1488 11
205.049 1228 9
205.0857 2376 18
207.0629 760 6
207.1017 2688 21
209.0588 1372 10
210.0669 956 7
211.0394 1092 8
211.0751 4672 36
212.0462 3836 30
212.0812 1168 9
213.0538 6004 47
213.0901 6116 48
214.0622 20100 159
215.033 1828 14
215.0694 16732 132
216.0404 916 7
216.0775 13948 110
217.0488 8028 63
217.0856 66460 525
218.0536 1488 11
218.0888 9928 78
219.0647 1852 14
221.0439 2556 20
224.0465 1064 8
225.0543 8296 65
226.0617 10352 81
227.0331 3820 30
227.0696 20820 164
228.0405 1852 14
228.0764 7280 57
229.0492 20084 158
229.0855 32308 255
230.0537 4012 31
230.0887 4688 37
231.064 3996 31
231.0972 972 7
232.0683 956 7
233.0805 1436 11
235.0955 5620 44
237.0547 1244 9
238.0628 640 5
239.0335 704 5
239.0696 3716 29
240.0747 872 6
241.0489 6112 48
241.0853 22672 179
242.0566 17860 141
242.0882 4120 32
243.0274 3412 27
243.0643 28148 222
244.0702 8348 66
245.0807 126236 999
246.0836 16892 133
247.0611 1636 12
252.0414 1472 11
253.0472 2964 23
254.0575 4640 36
255.0268 1812 14
255.0641 5096 40
256.0703 3172 25
257.0443 60548 479
257.0806 49520 391
258.0472 9772 77
258.0837 8104 64
259.0581 2860 22
259.0922 2084 16
260.0646 984 7
261.0401 2052 16
262.0443 1020 8
263.0905 916 7
267.0646 2752 21
269.0434 8456 66
269.0798 7704 60
270.0507 11264 89
270.0836 1376 10
271.0223 1524 12
271.0582 3828 30
272.0673 5024 39
273.0757 2148 16
275.0544 58588 463
276.0583 9988 79
280.0345 1268 10
281.0446 1028 8
282.0506 1648 13
283.022 936 7
283.0596 4484 35
284.0675 4580 36
285.0754 91676 725
286.0416 1032 8
286.0781 14676 116
287.0542 11928 94
287.0894 7444 58
288.0589 2656 21
289.0352 1860 14
289.0689 1532 12
295.0591 3064 24
297.0384 1024 8
298.0467 3360 26
299.0498 720 5
301.0704 3164 25
302.0761 1300 10
303.0484 1324 10
303.0859 23372 184
311.0507 720 5
313.07 106412 842
314.0736 19108 151
315.0493 696 5
316.0558 1104 8
329.0631 1076 8
331.0805 107372 849
//
