ACCESSION: MSBNK-Athens_Univ-AU596404
RECORD_TITLE: Aflatoxin G1; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.082 min
AC$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 329.0654
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$SPLASH: splash10-0w29-0590000000-1d95c5f369781c9a911e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.054 C9H7+ 1 115.0542 -1.74
127.0537 C10H7+ 1 127.0542 -4.32
128.0614 C10H8+ 1 128.0621 -4.8
129.0687 C10H9+ 1 129.0699 -8.92
131.0488 C9H7O+ 1 131.0491 -2.56
131.0851 C10H11+ 1 131.0855 -3.47
135.0432 C8H7O2+ 1 135.0441 -6.33
139.0537 C11H7+ 1 139.0542 -3.9
140.0609 C11H8+ 1 140.0621 -8.53
141.0695 C11H9+ 1 141.0699 -2.64
143.0488 C10H7O+ 1 143.0491 -2.12
143.085 C11H11+ 1 143.0855 -3.72
144.0567 C10H8O+ 1 144.057 -1.99
145.0279 C9H5O2+ 1 145.0284 -3.51
145.0642 C10H9O+ 1 145.0648 -4.3
146.0696 C10H10O+ 1 146.0726 -20.95
147.0434 C9H7O2+ 1 147.0441 -4.61
152.0616 C12H8+ 1 152.0621 -2.97
153.0692 C12H9+ 1 153.0699 -4.67
154.0753 C12H10+ 1 154.0777 -15.52
155.0489 C11H7O+ 1 155.0491 -1.82
155.0846 C12H11+ 1 155.0855 -6.07
156.0563 C11H8O+ 1 156.057 -4.01
157.064 C11H9O+ 1 157.0648 -5.25
158.0358 C10H6O2+ 1 158.0362 -2.84
158.0714 C11H10O+ 1 158.0726 -7.94
159.0435 C10H7O2+ 1 159.0441 -3.65
159.0801 C11H11O+ 1 159.0804 -2
160.0505 C10H8O2+ 1 160.0519 -8.38
161.059 C10H9O2+ 1 161.0597 -4.19
162.0668 C10H10O2+ 1 162.0675 -4.63
163.0752 C10H11O2+ 1 163.0754 -0.9
165.0688 C13H9+ 1 165.0699 -6.81
167.0486 C12H7O+ 1 167.0491 -3.38
168.0564 C12H8O+ 1 168.057 -3.39
169.0642 C12H9O+ 1 169.0648 -3.44
170.0361 C11H6O2+ 1 170.0362 -0.84
170.0695 C12H10O+ 1 170.0726 -18.38
171.0436 C11H7O2+ 1 171.0441 -2.88
171.0798 C12H11O+ 1 171.0804 -3.69
172.0506 C11H8O2+ 1 172.0519 -7.63
173.0229 C10H5O3+ 1 173.0233 -2.44
173.0586 C11H9O2+ 1 173.0597 -6.36
174.0664 C11H10O2+ 1 174.0675 -6.29
175.0383 C10H7O3+ 1 175.039 -3.81
175.0749 C11H11O2+ 1 175.0754 -2.58
177.0909 C11H13O2+ 1 177.091 -0.88
181.0643 C13H9O+ 1 181.0648 -2.65
182.0702 C13H10O+ 1 182.0726 -13.1
183.0434 C12H7O2+ 1 183.0441 -3.75
183.0793 C13H11O+ 1 183.0804 -6.09
184.0515 C12H8O2+ 1 184.0519 -2.09
185.0587 C12H9O2+ 1 185.0597 -5.4
186.0315 C11H6O3+ 1 186.0311 1.73
186.0656 C12H10O2+ 1 186.0675 -10.51
187.0384 C11H7O3+ 1 187.039 -3.16
187.0746 C12H11O2+ 1 187.0754 -4.28
188.0453 C11H8O3+ 1 188.0468 -7.98
189.0545 C11H9O3+ 1 189.0546 -0.58
190.0611 C11H10O3+ 1 190.0624 -7.13
191.0334 C10H7O4+ 1 191.0339 -2.34
195.0438 C13H7O2+ 1 195.0441 -1.28
196.0508 C13H8O2+ 1 196.0519 -5.72
197.0593 C13H9O2+ 1 197.0597 -2.04
198.031 C12H6O3+ 1 198.0311 -0.63
198.0664 C13H10O2+ 1 198.0675 -5.61
199.0388 C12H7O3+ 1 199.039 -0.93
199.0747 C13H11O2+ 1 199.0754 -3.16
200.0466 C12H8O3+ 1 200.0468 -1.02
201.0506 C12H9O3+ 1 201.0546 -20.24
201.0906 C13H13O2+ 1 201.091 -1.86
203.0705 C12H11O3+ 1 203.0703 0.92
205.0856 C12H13O3+ 1 205.0859 -1.81
209.0593 C14H9O2+ 1 209.0597 -1.73
210.0312 C13H6O3+ 1 210.0311 0.05
210.0658 C14H10O2+ 1 210.0675 -8.05
211.0386 C13H7O3+ 1 211.039 -1.59
211.0752 C14H11O2+ 1 211.0754 -0.67
212.0464 C13H8O3+ 1 212.0468 -1.77
213.0542 C13H9O3+ 1 213.0546 -2.1
214.0623 C13H10O3+ 1 214.0624 -0.7
215.0697 C13H11O3+ 1 215.0703 -2.81
216.0407 C12H8O4+ 1 216.0417 -4.83
216.0727 C13H12O3+ 1 216.0781 -24.81
217.0842 C13H13O3+ 1 217.0859 -8.02
218.0562 C12H10O4+ 1 218.0574 -5.22
223.0382 C14H7O3+ 1 223.039 -3.52
224.0459 C14H8O3+ 1 224.0468 -3.94
225.0543 C14H9O3+ 1 225.0546 -1.44
226.0602 C14H10O3+ 1 226.0624 -9.72
227.0332 C13H7O4+ 1 227.0339 -3.07
227.0699 C14H11O3+ 1 227.0703 -1.83
228.0413 C13H8O4+ 1 228.0417 -1.68
228.0729 C14H12O3+ 1 228.0781 -22.64
229.0465 C13H9O4+ 1 229.0495 -13.03
230.056 C13H10O4+ 1 230.0574 -5.91
233.0809 C13H13O4+ 1 233.0808 0.1
237.0541 C15H9O3+ 1 237.0546 -2.18
239.0333 C14H7O4+ 1 239.0339 -2.4
239.0703 C15H11O3+ 1 239.0703 -0.01
240.0412 C14H8O4+ 1 240.0417 -2.29
241.0481 C14H9O4+ 1 241.0495 -5.95
242.0559 C14H10O4+ 1 242.0574 -6.01
243.0648 C14H11O4+ 1 243.0652 -1.41
244.0679 C14H12O4+ 1 244.073 -20.8
245.0791 C14H13O4+ 1 245.0808 -6.98
251.0331 C15H7O4+ 1 251.0339 -3.14
252.0403 C15H8O4+ 1 252.0417 -5.49
253.0492 C15H9O4+ 1 253.0495 -1.21
254.0552 C15H10O4+ 1 254.0574 -8.39
255.0647 C15H11O4+ 1 255.0652 -1.74
256.0678 C15H12O4+ 1 256.073 -20.2
257.0425 C14H9O5+ 1 257.0444 -7.56
267.0285 C15H7O5+ 1 267.0288 -1.07
268.0351 C15H8O5+ 1 268.0366 -5.6
269.0422 C15H9O5+ 1 269.0444 -8.35
270.0496 C15H10O5+ 1 270.0523 -9.95
282.0507 C16H10O5+ 1 282.0523 -5.62
283.0592 C16H11O5+ 1 283.0601 -3.02
284.0639 C16H12O5+ 1 284.0679 -14.15
285.0389 C15H9O6+ 1 285.0394 -1.7
286.043 C15H10O6+ 1 286.0472 -14.76
295.0231 C16H7O6+ 1 295.0237 -2.02
296.028 C16H8O6+ 1 296.0315 -11.88
311.0546 C17H11O6+ 1 311.055 -1.22
313.0343 C16H9O7+ 1 313.0343 -0.03
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
115.054 13336 37
127.0537 4668 13
128.0614 41272 117
129.0687 13468 38
131.0488 3472 9
131.0851 1860 5
135.0432 2660 7
139.0537 10176 28
140.0609 4764 13
141.0695 27272 77
143.0488 4888 13
143.085 3920 11
144.0567 14508 41
145.0279 2620 7
145.0642 7956 22
146.0696 1848 5
147.0434 3452 9
152.0616 18668 53
153.0692 12024 34
154.0753 3200 9
155.0489 14920 42
155.0846 2528 7
156.0563 15832 45
157.064 13236 37
158.0358 2432 6
158.0714 7336 20
159.0435 3644 10
159.0801 5448 15
160.0505 2288 6
161.059 3256 9
162.0668 2256 6
163.0752 2296 6
165.0688 3064 8
167.0486 3068 8
168.0564 18344 52
169.0642 36208 102
170.0361 3108 8
170.0695 6500 18
171.0436 40108 114
171.0798 7620 21
172.0506 14628 41
173.0229 2664 7
173.0586 6208 17
174.0664 2124 6
175.0383 3316 9
175.0749 2552 7
177.0909 5736 16
181.0643 9644 27
182.0702 2500 7
183.0434 17504 49
183.0793 1880 5
184.0515 48104 136
185.0587 36036 102
186.0315 1980 5
186.0656 10416 29
187.0384 4132 11
187.0746 5436 15
188.0453 2788 7
189.0545 10356 29
190.0611 4980 14
191.0334 4724 13
195.0438 7352 20
196.0508 11080 31
197.0593 32116 91
198.031 2164 6
198.0664 11748 33
199.0388 133540 379
199.0747 13936 39
200.0466 351328 999
201.0506 42752 121
201.0906 2688 7
203.0705 2096 5
205.0856 5592 15
209.0593 5316 15
210.0312 4716 13
210.0658 1884 5
211.0386 25900 73
211.0752 4588 13
212.0464 40944 116
213.0542 59856 170
214.0623 167752 477
215.0697 160648 456
216.0407 2152 6
216.0727 20808 59
217.0842 3680 10
218.0562 2192 6
223.0382 4896 13
224.0459 8296 23
225.0543 23472 66
226.0602 11152 31
227.0332 8948 25
227.0699 34752 98
228.0413 40012 113
228.0729 5008 14
229.0465 8696 24
230.056 3028 8
233.0809 2604 7
237.0541 3172 9
239.0333 20204 57
239.0703 4032 11
240.0412 29468 83
241.0481 27012 76
242.0559 13996 39
243.0648 65144 185
244.0679 10044 28
245.0791 3320 9
251.0331 3568 10
252.0403 2488 7
253.0492 5508 15
254.0552 3076 8
255.0647 18916 53
256.0678 3412 9
257.0425 3600 10
267.0285 33388 94
268.0351 28376 80
269.0422 8276 23
270.0496 2948 8
282.0507 1828 5
283.0592 12480 35
284.0639 2612 7
285.0389 8664 24
286.043 1928 5
295.0231 11944 33
296.028 4356 12
311.0546 3756 10
313.0343 6548 18
//
