ACCESSION: MSBNK-Athens_Univ-AU596403
RECORD_TITLE: Aflatoxin G1; 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 5964
CH$NAME: Aflatoxin G1
CH$NAME: 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C17H12O7
CH$EXACT_MASS: 328.0583
CH$SMILES: COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1
CH$IUPAC: InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3
CH$LINK: CAS
1165-39-5
CH$LINK: CHEMSPIDER
13775
CH$LINK: INCHIKEY
XWIYFDMXXLINPU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:14421
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.082 min
AC$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 329.0658
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0656
MS$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$SPLASH: splash10-0296-0190000000-cf9b3df36a1962d1645a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0544 C9H7+ 1 115.0542 1.13
122.0598 C4H10O4+ 1 122.0574 20
128.0618 C10H8+ 1 128.0621 -1.82
129.0689 C10H9+ 1 129.0699 -7.74
135.0438 C8H7O2+ 1 135.0441 -2.21
139.0546 C11H7+ 1 139.0542 3.01
141.0696 C11H9+ 1 141.0699 -2.25
143.0849 C11H11+ 1 143.0855 -4.37
144.0566 C10H8O+ 1 144.057 -2.85
145.064 C10H9O+ 1 145.0648 -5.13
147.0442 C9H7O2+ 1 147.0441 0.83
152.0618 C12H8+ 1 152.0621 -1.82
153.0693 C12H9+ 1 153.0699 -3.91
155.0488 C11H7O+ 1 155.0491 -2.1
155.0586 C4H11O6+ 1 155.055 22.82
155.0849 C12H11+ 1 155.0855 -4.07
156.0562 C11H8O+ 1 156.057 -4.96
157.0638 C11H9O+ 1 157.0648 -6.57
158.0718 C11H10O+ 1 158.0726 -5.4
159.0797 C11H11O+ 1 159.0804 -4.38
163.0747 C10H11O2+ 1 163.0754 -4
165.0699 C13H9+ 1 165.0699 0.42
168.0563 C12H8O+ 1 168.057 -3.89
169.0643 C12H9O+ 1 169.0648 -3.12
170.0703 C12H10O+ 1 170.0726 -13.91
171.0441 C11H7O2+ 1 171.0441 0.53
171.08 C12H11O+ 1 171.0804 -2.51
172.0504 C11H8O2+ 1 172.0519 -8.55
173.0234 C10H5O3+ 1 173.0233 0.63
173.0587 C11H9O2+ 1 173.0597 -5.65
175.0381 C10H7O3+ 1 175.039 -4.81
175.0758 C11H11O2+ 1 175.0754 2.65
177.0905 C11H13O2+ 1 177.091 -2.88
181.0644 C13H9O+ 1 181.0648 -2.36
182.0705 C13H10O+ 1 182.0726 -11.49
183.0433 C12H7O2+ 1 183.0441 -3.98
183.0805 C13H11O+ 1 183.0804 0.44
184.0514 C12H8O2+ 1 184.0519 -2.34
185.0588 C12H9O2+ 1 185.0597 -4.84
186.0658 C12H10O2+ 1 186.0675 -9.48
187.0386 C11H7O3+ 1 187.039 -1.83
187.0742 C12H11O2+ 1 187.0754 -6.36
189.0538 C11H9O3+ 1 189.0546 -4.19
190.0612 C11H10O3+ 1 190.0624 -6.56
191.034 C10H7O4+ 1 191.0339 0.35
191.0686 C11H11O3+ 1 191.0703 -9
195.0432 C13H7O2+ 1 195.0441 -4.57
196.0513 C13H8O2+ 1 196.0519 -2.99
197.0592 C13H9O2+ 1 197.0597 -2.7
198.0664 C13H10O2+ 1 198.0675 -5.59
199.0385 C12H7O3+ 1 199.039 -2.46
199.0745 C13H11O2+ 1 199.0754 -4.46
200.0467 C12H8O3+ 1 200.0468 -0.68
201.0512 C12H9O3+ 1 201.0546 -17.06
201.091 C13H13O2+ 1 201.091 -0.25
202.0584 C12H10O3+ 1 202.0624 -19.9
203.0337 C11H7O4+ 1 203.0339 -1.04
203.0694 C12H11O3+ 1 203.0703 -4.12
205.0854 C12H13O3+ 1 205.0859 -2.53
209.059 C14H9O2+ 1 209.0597 -3.33
210.065 C14H10O2+ 1 210.0675 -11.84
211.0383 C13H7O3+ 1 211.039 -3.34
211.0752 C14H11O2+ 1 211.0754 -0.93
212.0461 C13H8O3+ 1 212.0468 -3.34
213.0538 C13H9O3+ 1 213.0546 -3.75
214.0624 C13H10O3+ 1 214.0624 -0.32
215.0698 C13H11O3+ 1 215.0703 -1.99
216.0732 C13H12O3+ 1 216.0781 -22.76
217.0832 C13H13O3+ 1 217.0859 -12.49
223.0389 C14H7O3+ 1 223.039 -0.46
224.0454 C14H8O3+ 1 224.0468 -6.16
225.0542 C14H9O3+ 1 225.0546 -2.08
226.0613 C14H10O3+ 1 226.0624 -5.27
227.0336 C13H7O4+ 1 227.0339 -1.18
227.0699 C14H11O3+ 1 227.0703 -1.76
228.0412 C13H8O4+ 1 228.0417 -2.06
228.0732 C14H12O3+ 1 228.0781 -21.58
229.0481 C13H9O4+ 1 229.0495 -6.32
229.0856 C14H13O3+ 1 229.0859 -1.22
230.0549 C13H10O4+ 1 230.0574 -10.69
231.0637 C13H11O4+ 1 231.0652 -6.49
233.0802 C13H13O4+ 1 233.0808 -2.64
237.0541 C15H9O3+ 1 237.0546 -2.25
239.0334 C14H7O4+ 1 239.0339 -1.86
239.0699 C15H11O3+ 1 239.0703 -1.47
240.0413 C14H8O4+ 1 240.0417 -1.52
240.075 C15H12O3+ 1 240.0781 -12.94
241.0488 C14H9O4+ 1 241.0495 -3.24
242.0562 C14H10O4+ 1 242.0574 -4.71
243.065 C14H11O4+ 1 243.0652 -0.73
244.0682 C14H12O4+ 1 244.073 -19.55
245.0772 C14H13O4+ 1 245.0808 -14.98
251.0329 C15H7O4+ 1 251.0339 -3.96
252.0407 C15H8O4+ 1 252.0417 -4.16
253.0485 C15H9O4+ 1 253.0495 -4.16
254.0556 C15H10O4+ 1 254.0574 -6.9
255.0649 C15H11O4+ 1 255.0652 -1.17
256.0681 C15H12O4+ 1 256.073 -19.28
257.0445 C14H9O5+ 1 257.0444 0.23
257.0802 C15H13O4+ 1 257.0808 -2.66
258.0505 C14H10O5+ 1 258.0523 -6.94
261.0756 C14H13O5+ 1 261.0757 -0.46
265.0493 C16H9O4+ 1 265.0495 -1
267.0283 C15H7O5+ 1 267.0288 -1.76
267.0657 C16H11O4+ 1 267.0652 1.81
268.0357 C15H8O5+ 1 268.0366 -3.47
269.0413 C15H9O5+ 1 269.0444 -11.81
270.0508 C15H10O5+ 1 270.0523 -5.29
271.0575 C15H11O5+ 1 271.0601 -9.74
273.0754 C15H13O5+ 1 273.0757 -1.12
275.0546 C14H11O6+ 1 275.055 -1.47
281.0434 C16H9O5+ 1 281.0444 -3.68
282.0516 C16H10O5+ 1 282.0523 -2.43
283.0598 C16H11O5+ 1 283.0601 -0.92
284.0629 C16H12O5+ 1 284.0679 -17.68
285.0383 C15H9O6+ 1 285.0394 -3.69
285.0737 C16H13O5+ 1 285.0757 -7.22
286.0448 C15H10O6+ 1 286.0472 -8.43
295.0231 C16H7O6+ 1 295.0237 -2.25
296.0306 C16H8O6+ 1 296.0315 -3.28
297.0339 C16H9O6+ 1 297.0394 -18.55
300.0621 C16H12O6+ 1 300.0628 -2.41
301.0692 C16H13O6+ 1 301.0707 -4.85
311.0543 C17H11O6+ 1 311.055 -2.31
312.0588 C17H12O6+ 1 312.0628 -12.89
313.0338 C16H9O7+ 1 313.0343 -1.56
313.0684 C17H13O6+ 1 313.0707 -7.25
314.0415 C16H10O7+ 1 314.0421 -1.91
329.0647 C17H13O7+ 1 329.0656 -2.56
PK$NUM_PEAK: 129
PK$PEAK: m/z int. rel.int.
115.0544 3816 9
122.0598 2000 5
128.0618 12224 31
129.0689 5300 13
135.0438 3492 9
139.0546 2132 5
141.0696 12568 32
143.0849 4804 12
144.0566 3576 9
145.064 4816 12
147.0442 2180 5
152.0618 5832 15
153.0693 8244 21
155.0488 4532 11
155.0586 2424 6
155.0849 3044 7
156.0562 4184 10
157.0638 7452 19
158.0718 3080 7
159.0797 5680 14
163.0747 2392 6
165.0699 2812 7
168.0563 7488 19
169.0643 19980 51
170.0703 3808 9
171.0441 8688 22
171.08 9228 23
172.0504 5912 15
173.0234 2132 5
173.0587 3636 9
175.0381 2580 6
175.0758 3156 8
177.0905 6384 16
181.0644 8116 21
182.0705 3200 8
183.0433 6252 16
183.0805 3152 8
184.0514 16796 43
185.0588 19096 49
186.0658 6860 17
187.0386 3100 8
187.0742 8048 20
189.0538 5668 14
190.0612 3256 8
191.034 3456 8
191.0686 2524 6
195.0432 3452 8
196.0513 8236 21
197.0592 22924 59
198.0664 10172 26
199.0385 26912 69
199.0745 18420 47
200.0467 149576 388
201.0512 22040 57
201.091 5324 13
202.0584 2448 6
203.0337 2528 6
203.0694 3604 9
205.0854 15348 39
209.059 7944 20
210.065 3396 8
211.0383 7840 20
211.0752 6472 16
212.0461 23312 60
213.0538 28952 75
214.0624 175912 456
215.0698 247060 641
216.0732 33816 87
217.0832 4996 12
223.0389 3376 8
224.0454 10412 27
225.0542 27604 71
226.0613 19856 51
227.0336 6528 16
227.0699 45416 117
228.0412 25812 67
228.0732 6480 16
229.0481 8764 22
229.0856 5704 14
230.0549 3336 8
231.0637 3100 8
233.0802 15316 39
237.0541 6972 18
239.0334 8208 21
239.0699 12740 33
240.0413 28908 75
240.075 1996 5
241.0488 39264 101
242.0562 34872 90
243.065 384824 999
244.0682 48276 125
245.0772 6988 18
251.0329 6588 17
252.0407 5732 14
253.0485 15576 40
254.0556 7948 20
255.0649 67616 175
256.0681 10364 26
257.0445 6728 17
257.0802 6080 15
258.0505 2340 6
261.0756 2368 6
265.0493 2616 6
267.0283 24804 64
267.0657 3952 10
268.0357 57984 150
269.0413 15256 39
270.0508 14988 38
271.0575 5408 14
273.0754 2120 5
275.0546 3052 7
281.0434 2044 5
282.0516 10188 26
283.0598 101632 263
284.0629 20208 52
285.0383 6932 17
285.0737 6272 16
286.0448 3228 8
295.0231 12192 31
296.0306 15664 40
297.0339 2760 7
300.0621 7104 18
301.0692 12452 32
311.0543 64732 168
312.0588 13064 33
313.0338 7128 18
313.0684 5320 13
314.0415 3080 7
329.0647 43832 113
//
