ACCESSION: MSBNK-Athens_Univ-AU596304
RECORD_TITLE: Aflatoxin B2; 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 5963
CH$NAME: Aflatoxin B2
CH$NAME: Dihydroaflatoxin B1
CH$NAME: 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,9,11,13(17)-tetraene-16,18-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C17H14O6
CH$EXACT_MASS: 314.079
CH$SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5CCOC5OC4=C1
CH$IUPAC: InChI=1S/C17H14O6/c1-20-10-6-11-14(8-4-5-21-17(8)22-11)15-13(10)7-2-3-9(18)12(7)16(19)23-15/h6,8,17H,2-5H2,1H3
CH$LINK: CAS
7220-81-7
CH$LINK: CHEMSPIDER
22111
CH$LINK: INCHIKEY
WWSYXEZEXMQWHT-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:23648
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 6.434 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$FOCUSED_ION: BASE_PEAK 315.0863
MS$FOCUSED_ION: PRECURSOR_M/Z 315.0863
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: splash10-0a4l-0490000000-be6d832c568e8d0e2087
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.054 C9H7+ 1 115.0542 -1.62
116.0594 C9H8+ 1 116.0621 -23.06
117.0694 C9H9+ 1 117.0699 -4.1
118.0409 C8H6O+ 1 118.0413 -3.24
119.0487 C8H7O+ 1 119.0491 -3.36
121.0287 C7H5O2+ 1 121.0284 2.66
127.0537 C10H7+ 1 127.0542 -4.11
128.0615 C10H8+ 1 128.0621 -4.5
129.069 C10H9+ 1 129.0699 -6.43
130.0402 C9H6O+ 1 130.0413 -8.44
131.0486 C9H7O+ 1 131.0491 -4.48
131.0849 C10H11+ 1 131.0855 -4.79
132.0562 C9H8O+ 1 132.057 -5.52
133.0635 C9H9O+ 1 133.0648 -9.61
134.0365 C8H6O2+ 1 134.0362 2.03
135.0436 C8H7O2+ 1 135.0441 -3.32
139.0531 C11H7+ 1 139.0542 -8.33
141.0695 C11H9+ 1 141.0699 -2.98
142.0411 C10H6O+ 1 142.0413 -1.51
142.0765 C11H10+ 1 142.0777 -8.71
143.0485 C10H7O+ 1 143.0491 -4.82
143.0838 C11H11+ 1 143.0855 -12.19
144.0556 C10H8O+ 1 144.057 -9.42
145.0276 C9H5O2+ 1 145.0284 -5.81
145.0643 C10H9O+ 1 145.0648 -3.28
146.0357 C9H6O2+ 1 146.0362 -3.78
146.0699 C10H10O+ 1 146.0726 -18.53
147.0435 C9H7O2+ 1 147.0441 -3.65
147.0803 C10H11O+ 1 147.0804 -0.74
148.0513 C9H8O2+ 1 148.0519 -4.25
149.0588 C9H9O2+ 1 149.0597 -6.04
151.0396 C8H7O3+ 1 151.039 4.07
151.0523 C12H7+ 1 151.0542 -12.64
152.0615 C12H8+ 1 152.0621 -3.43
153.0692 C12H9+ 1 153.0699 -4.55
154.076 C12H10+ 1 154.0777 -10.73
155.0483 C11H7O+ 1 155.0491 -5.61
155.0848 C12H11+ 1 155.0855 -4.6
156.0558 C11H8O+ 1 156.057 -7.56
157.0284 C10H5O2+ 1 157.0284 -0.24
157.0644 C11H9O+ 1 157.0648 -2.63
157.1003 C12H13+ 1 157.1012 -5.39
158.0361 C10H6O2+ 1 158.0362 -0.75
158.0707 C11H10O+ 1 158.0726 -12.17
159.0434 C10H7O2+ 1 159.0441 -4.41
159.0798 C11H11O+ 1 159.0804 -4.24
160.0512 C10H8O2+ 1 160.0519 -3.95
160.0853 C11H12O+ 1 160.0883 -18.8
161.0587 C10H9O2+ 1 161.0597 -5.94
162.0642 C10H10O2+ 1 162.0675 -20.39
163.039 C9H7O3+ 1 163.039 0.05
163.0752 C10H11O2+ 1 163.0754 -1.14
164.0449 C9H8O3+ 1 164.0468 -11.39
165.0539 C9H9O3+ 1 165.0546 -4.09
165.0692 C13H9+ 1 165.0699 -4.03
166.075 C13H10+ 1 166.0777 -16.5
167.0846 C13H11+ 1 167.0855 -5.3
168.0559 C12H8O+ 1 168.057 -6.55
169.0642 C12H9O+ 1 169.0648 -3.44
170.0357 C11H6O2+ 1 170.0362 -3.02
170.0718 C12H10O+ 1 170.0726 -4.83
171.0435 C11H7O2+ 1 171.0441 -3.09
171.0794 C12H11O+ 1 171.0804 -5.9
172.0509 C11H8O2+ 1 172.0519 -5.82
172.0853 C12H12O+ 1 172.0883 -17.51
173.0229 C10H5O3+ 1 173.0233 -2.67
173.0593 C11H9O2+ 1 173.0597 -2.38
173.0951 C12H13O+ 1 173.0961 -5.63
174.0304 C10H6O3+ 1 174.0311 -4.28
174.066 C11H10O2+ 1 174.0675 -9.01
175.0389 C10H7O3+ 1 175.039 -0.34
175.0745 C11H11O2+ 1 175.0754 -5.12
176.0447 C10H8O3+ 1 176.0468 -11.8
177.0547 C10H9O3+ 1 177.0546 0.46
178.0588 C10H10O3+ 1 178.0624 -20.24
179.0686 C10H11O3+ 1 179.0703 -9.17
180.0567 C13H8O+ 1 180.057 -1.25
181.064 C13H9O+ 1 181.0648 -4.38
182.0713 C13H10O+ 1 182.0726 -7.48
183.0434 C12H7O2+ 1 183.0441 -3.76
183.0796 C13H11O+ 1 183.0804 -4.77
184.0507 C12H8O2+ 1 184.0519 -6.51
185.0593 C12H9O2+ 1 185.0597 -2.4
185.0949 C13H13O+ 1 185.0961 -6.18
186.0317 C11H6O3+ 1 186.0311 2.72
186.0646 C12H10O2+ 1 186.0675 -15.58
187.0385 C11H7O3+ 1 187.039 -2.71
187.0748 C12H11O2+ 1 187.0754 -2.86
188.0465 C11H8O3+ 1 188.0468 -1.81
188.0816 C12H12O2+ 1 188.0832 -8.17
189.0536 C11H9O3+ 1 189.0546 -5.17
190.0605 C11H10O3+ 1 190.0624 -10.18
191.0335 C10H7O4+ 1 191.0339 -2.22
191.0683 C11H11O3+ 1 191.0703 -10.54
193.0481 C10H9O4+ 1 193.0495 -7.31
193.0856 C11H13O3+ 1 193.0859 -1.79
195.0801 C14H11O+ 1 195.0804 -1.93
197.0594 C13H9O2+ 1 197.0597 -1.5
198.0297 C12H6O3+ 1 198.0311 -7.18
198.0667 C13H10O2+ 1 198.0675 -4.43
199.0386 C12H7O3+ 1 199.039 -1.96
199.0739 C13H11O2+ 1 199.0754 -7.49
200.0459 C12H8O3+ 1 200.0468 -4.7
200.0811 C13H12O2+ 1 200.0832 -10.45
201.0172 C11H5O4+ 1 201.0182 -5.17
201.0542 C12H9O3+ 1 201.0546 -2.11
201.0893 C13H13O2+ 1 201.091 -8.43
202.0262 C11H6O4+ 1 202.0261 0.52
202.0598 C12H10O3+ 1 202.0624 -13.33
203.0335 C11H7O4+ 1 203.0339 -1.85
203.07 C12H11O3+ 1 203.0703 -1.33
204.0396 C11H8O4+ 1 204.0417 -10.32
205.051 C11H9O4+ 1 205.0495 7.03
207.065 C11H11O4+ 1 207.0652 -0.94
209.0591 C14H9O2+ 1 209.0597 -2.7
210.0656 C14H10O2+ 1 210.0675 -8.98
211.0391 C13H7O3+ 1 211.039 0.85
211.075 C14H11O2+ 1 211.0754 -1.75
212.0461 C13H8O3+ 1 212.0468 -3.22
212.0807 C14H12O2+ 1 212.0832 -11.7
213.0543 C13H9O3+ 1 213.0546 -1.69
213.0902 C14H13O2+ 1 213.091 -3.7
214.0612 C13H10O3+ 1 214.0624 -5.63
214.0956 C14H14O2+ 1 214.0988 -14.88
215.0336 C12H7O4+ 1 215.0339 -1.29
215.0698 C13H11O3+ 1 215.0703 -2.21
216.0409 C12H8O4+ 1 216.0417 -3.72
216.0776 C13H12O3+ 1 216.0781 -2.44
217.0489 C12H9O4+ 1 217.0495 -2.9
217.0831 C13H13O3+ 1 217.0859 -12.96
218.053 C12H10O4+ 1 218.0574 -19.97
219.0651 C12H11O4+ 1 219.0652 -0.25
224.0477 C14H8O3+ 1 224.0468 3.87
225.0539 C14H9O3+ 1 225.0546 -3.42
226.0258 C13H6O4+ 1 226.0261 -0.99
226.0623 C14H10O3+ 1 226.0624 -0.49
227.0336 C13H7O4+ 1 227.0339 -1.24
227.0688 C14H11O3+ 1 227.0703 -6.65
228.0402 C13H8O4+ 1 228.0417 -6.6
228.0742 C14H12O3+ 1 228.0781 -17.13
229.0493 C13H9O4+ 1 229.0495 -1.03
230.054 C13H10O4+ 1 230.0574 -14.68
231.0285 C12H7O5+ 1 231.0288 -1.37
231.0647 C13H11O4+ 1 231.0652 -2.14
231.1009 C14H15O3+ 1 231.1016 -2.87
232.0359 C12H8O5+ 1 232.0366 -3.15
232.0689 C13H12O4+ 1 232.073 -17.51
236.0453 C15H8O3+ 1 236.0468 -6.47
237.0544 C15H9O3+ 1 237.0546 -1.08
238.0598 C15H10O3+ 1 238.0624 -10.96
239.0335 C14H7O4+ 1 239.0339 -1.68
239.0693 C15H11O3+ 1 239.0703 -4.07
240.039 C14H8O4+ 1 240.0417 -11.17
241.049 C14H9O4+ 1 241.0495 -2.37
241.0858 C15H13O3+ 1 241.0859 -0.64
242.0548 C14H10O4+ 1 242.0574 -10.74
242.0904 C15H14O3+ 1 242.0937 -13.92
243.0649 C14H11O4+ 1 243.0652 -1.16
244.0361 C13H8O5+ 1 244.0366 -2.16
244.0696 C14H12O4+ 1 244.073 -14.08
245.0436 C13H9O5+ 1 245.0444 -3.62
246.0474 C13H10O5+ 1 246.0523 -19.81
247.0588 C13H11O5+ 1 247.0601 -5.39
248.0302 C12H8O6+ 1 248.0315 -5.26
249.0365 C12H9O6+ 1 249.0394 -11.46
252.0418 C15H8O4+ 1 252.0417 0.43
253.0489 C15H9O4+ 1 253.0495 -2.69
254.0199 C14H6O5+ 1 254.021 -4.09
254.0557 C15H10O4+ 1 254.0574 -6.68
255.0276 C14H7O5+ 1 255.0288 -4.66
255.064 C15H11O4+ 1 255.0652 -4.77
256.0361 C14H8O5+ 1 256.0366 -2.22
256.0679 C15H12O4+ 1 256.073 -19.89
257.0438 C14H9O5+ 1 257.0444 -2.34
258.0474 C14H10O5+ 1 258.0523 -18.93
259.0596 C14H11O5+ 1 259.0601 -1.76
260.0633 C14H12O5+ 1 260.0679 -17.75
264.0428 C16H8O4+ 1 264.0417 4.2
265.0503 C16H9O4+ 1 265.0495 2.73
269.0439 C15H9O5+ 1 269.0444 -2.06
269.0796 C16H13O4+ 1 269.0808 -4.48
270.051 C15H10O5+ 1 270.0523 -4.79
270.0828 C16H14O4+ 1 270.0887 -21.86
271.0597 C15H11O5+ 1 271.0601 -1.57
272.066 C15H12O5+ 1 272.0679 -7.07
273.039 C14H9O6+ 1 273.0394 -1.41
273.0719 C15H13O5+ 1 273.0757 -14.11
282.052 C16H10O5+ 1 282.0523 -1.04
283.0579 C16H11O5+ 1 283.0601 -7.63
284.0659 C16H12O5+ 1 284.0679 -7.17
285.0383 C15H9O6+ 1 285.0394 -3.9
285.0745 C16H13O5+ 1 285.0757 -4.55
286.0795 C16H14O5+ 1 286.0836 -14.3
287.0909 C16H15O5+ 1 287.0914 -1.65
297.0744 C17H13O5+ 1 297.0757 -4.62
298.0798 C17H14O5+ 1 298.0836 -12.51
300.0628 C16H12O6+ 1 300.0628 -0.03
315.086 C17H15O6+ 1 315.0863 -1.11
PK$NUM_PEAK: 198
PK$PEAK: m/z int. rel.int.
115.054 7104 50
116.0594 1340 9
117.0694 1916 13
118.0409 852 6
119.0487 716 5
121.0287 1216 8
127.0537 2552 18
128.0615 11360 80
129.069 6772 48
130.0402 844 5
131.0486 7956 56
131.0849 912 6
132.0562 6408 45
133.0635 4312 30
134.0365 964 6
135.0436 1076 7
139.0531 1124 7
141.0695 10308 73
142.0411 2836 20
142.0765 4328 30
143.0485 5172 36
143.0838 2644 18
144.0556 4804 34
145.0276 1364 9
145.0643 11804 83
146.0357 2624 18
146.0699 1960 13
147.0435 4516 32
147.0803 3188 22
148.0513 1960 13
149.0588 3864 27
151.0396 1048 7
151.0523 880 6
152.0615 7960 56
153.0692 10572 75
154.076 4244 30
155.0483 5404 38
155.0848 2932 20
156.0558 1924 13
157.0284 1064 7
157.0644 7724 54
157.1003 976 6
158.0361 708 5
158.0707 2096 14
159.0434 4740 33
159.0798 5520 39
160.0512 19228 136
160.0853 980 6
161.0587 14680 104
162.0642 1944 13
163.039 2800 19
163.0752 1184 8
164.0449 940 6
165.0539 964 6
165.0692 3200 22
166.075 916 6
167.0846 1092 7
168.0559 1680 11
169.0642 9920 70
170.0357 3948 28
170.0718 9568 67
171.0435 8696 61
171.0794 5844 41
172.0509 4652 33
172.0853 1304 9
173.0229 2040 14
173.0593 12420 88
173.0951 832 5
174.0304 2064 14
174.066 4880 34
175.0389 5852 41
175.0745 11332 80
176.0447 1896 13
177.0547 3652 25
178.0588 840 5
179.0686 720 5
180.0567 724 5
181.064 8184 58
182.0713 3704 26
183.0434 2556 18
183.0796 2752 19
184.0507 4064 28
185.0593 13812 98
185.0949 3204 22
186.0317 1376 9
186.0646 3132 22
187.0385 12564 89
187.0748 13884 98
188.0465 41324 293
188.0816 6404 45
189.0536 26232 186
190.0605 6428 45
191.0335 1360 9
191.0683 2056 14
193.0481 716 5
193.0856 3600 25
195.0801 984 6
197.0594 12380 87
198.0297 4400 31
198.0667 15640 111
199.0386 8988 63
199.0739 11956 84
200.0459 9760 69
200.0811 3088 21
201.0172 1440 10
201.0542 20944 148
201.0893 1616 11
202.0262 2532 17
202.0598 4840 34
203.0335 8116 57
203.07 55748 396
204.0396 2456 17
205.051 2056 14
207.065 752 5
209.0591 4072 28
210.0656 3404 24
211.0391 2856 20
211.075 1624 11
212.0461 4580 32
212.0807 1060 7
213.0543 14808 105
213.0902 6748 47
214.0612 6284 44
214.0956 816 5
215.0336 22596 160
215.0698 17936 127
216.0409 33776 239
216.0776 19136 135
217.0489 35668 253
217.0831 5692 40
218.053 5608 39
219.0651 1792 12
224.0477 972 6
225.0539 9464 67
226.0258 2620 18
226.0623 42900 304
227.0336 13448 95
227.0688 22292 158
228.0402 5908 41
228.0742 5004 35
229.0493 25972 184
230.054 5560 39
231.0285 1188 8
231.0647 23748 168
231.1009 3068 21
232.0359 1344 9
232.0689 3216 22
236.0453 712 5
237.0544 2920 20
238.0598 1684 11
239.0335 4628 32
239.0693 924 6
240.039 1552 11
241.049 16256 115
241.0858 8152 57
242.0548 4752 33
242.0904 1760 12
243.0649 140608 999
244.0361 12732 90
244.0696 24804 176
245.0436 32644 231
246.0474 5668 40
247.0588 2192 15
248.0302 2936 20
249.0365 796 5
252.0418 752 5
253.0489 25212 179
254.0199 1796 12
254.0557 17260 122
255.0276 1152 8
255.064 12548 89
256.0361 11244 79
256.0679 2048 14
257.0438 34168 242
258.0474 5672 40
259.0596 106856 759
260.0633 14088 100
264.0428 724 5
265.0503 1628 11
269.0439 2488 17
269.0796 4472 31
270.051 4364 31
270.0828 1392 9
271.0597 63636 452
272.066 21896 155
273.039 2244 15
273.0719 3992 28
282.052 3748 26
283.0579 2464 17
284.0659 848 6
285.0383 2548 18
285.0745 6772 48
286.0795 1948 13
287.0909 30492 216
297.0744 2208 15
298.0798 964 6
300.0628 1000 7
315.086 6112 43
//
