ACCESSION: MSBNK-Athens_Univ-AU596204
RECORD_TITLE: Aflatoxin B1; 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 5962
CH$NAME: Aflatoxin B1
CH$NAME: 4-(Methyloxy)-2,3,6a,9a-tetrahydrocyclopenta[c]furo[3`,2`:4,5]furo[2,3-h]chromene-1,11-dione
CH$NAME: 11-methoxy-6,8,19-trioxapentacyclo[10.7.0.02,9.03,7.013,17]nonadeca-1,4,9,11,13(17)-pentaene-16,18-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C17H12O6
CH$EXACT_MASS: 312.0634
CH$SMILES: COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1
CH$IUPAC: InChI=1S/C17H12O6/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/h4-6,8,17H,2-3H2,1H3
CH$LINK: CAS
1162-65-8
CH$LINK: CHEBI
125421
CH$LINK: CHEMSPIDER
13758
CH$LINK: INCHIKEY
OQIQSTLJSLGHID-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:14403
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.785 min
AC$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 313.0709
MS$FOCUSED_ION: PRECURSOR_M/Z 313.0707
MS$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$SPLASH: splash10-01ox-0390000000-a44e1dcdcaf3e9bfac25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0539 C9H7+ 1 115.0542 -2.88
127.0538 C10H7+ 1 127.0542 -3.32
128.0617 C10H8+ 1 128.0621 -2.78
129.0694 C10H9+ 1 129.0699 -3.91
130.0763 C10H10+ 1 130.0777 -10.41
131.0486 C9H7O+ 1 131.0491 -4.22
139.0538 C11H7+ 1 139.0542 -3.18
140.0617 C11H8+ 1 140.0621 -2.83
141.0695 C11H9+ 1 141.0699 -3.02
142.0753 C11H10+ 1 142.0777 -16.82
143.0487 C10H7O+ 1 143.0491 -3.21
144.0564 C10H8O+ 1 144.057 -3.71
145.0643 C10H9O+ 1 145.0648 -3.4
152.0614 C12H8+ 1 152.0621 -4.04
153.0691 C12H9+ 1 153.0699 -4.93
155.0491 C11H7O+ 1 155.0491 -0.39
155.0583 C4H11O6+ 1 155.055 21.43
156.0564 C11H8O+ 1 156.057 -3.58
157.0641 C11H9O+ 1 157.0648 -4.12
158.0717 C11H10O+ 1 158.0726 -5.66
159.0437 C10H7O2+ 1 159.0441 -2.4
159.0785 C11H11O+ 1 159.0804 -11.96
160.0514 C10H8O2+ 1 160.0519 -3.01
161.0597 C10H9O2+ 1 161.0597 -0.27
168.0565 C12H8O+ 1 168.057 -2.72
169.0643 C12H9O+ 1 169.0648 -2.89
170.0707 C12H10O+ 1 170.0726 -11.3
171.0435 C11H7O2+ 1 171.0441 -3.28
171.0789 C12H11O+ 1 171.0804 -9.29
172.0505 C11H8O2+ 1 172.0519 -8.26
173.0588 C11H9O2+ 1 173.0597 -5.13
173.0958 C12H13O+ 1 173.0961 -1.86
181.0646 C13H9O+ 1 181.0648 -0.86
183.043 C12H7O2+ 1 183.0441 -5.55
183.0799 C13H11O+ 1 183.0804 -3.16
184.0511 C12H8O2+ 1 184.0519 -4
185.0597 C12H9O2+ 1 185.0597 -0.12
186.0315 C11H6O3+ 1 186.0311 1.66
186.0663 C12H10O2+ 1 186.0675 -6.39
187.0387 C11H7O3+ 1 187.039 -1.41
187.0741 C12H11O2+ 1 187.0754 -6.55
188.0456 C11H8O3+ 1 188.0468 -6.34
188.0787 C12H12O2+ 1 188.0832 -23.67
189.0535 C11H9O3+ 1 189.0546 -5.78
191.0696 C11H11O3+ 1 191.0703 -3.31
195.0439 C13H7O2+ 1 195.0441 -0.66
196.051 C13H8O2+ 1 196.0519 -4.37
197.0591 C13H9O2+ 1 197.0597 -3.26
198.0662 C13H10O2+ 1 198.0675 -6.77
199.0386 C12H7O3+ 1 199.039 -1.9
199.0732 C13H11O2+ 1 199.0754 -10.79
200.0459 C12H8O3+ 1 200.0468 -4.33
201.0534 C12H9O3+ 1 201.0546 -6.04
201.0908 C13H13O2+ 1 201.091 -0.98
203.0698 C12H11O3+ 1 203.0703 -2.43
211.038 C13H7O3+ 1 211.039 -4.48
211.0751 C14H11O2+ 1 211.0754 -1.15
212.0464 C13H8O3+ 1 212.0468 -2.01
213.0545 C13H9O3+ 1 213.0546 -0.38
214.0617 C13H10O3+ 1 214.0624 -3.59
215.0333 C12H7O4+ 1 215.0339 -2.82
215.0665 C13H11O3+ 1 215.0703 -17.43
216.0411 C12H8O4+ 1 216.0417 -3.05
217.0485 C12H9O4+ 1 217.0495 -4.91
223.0388 C14H7O3+ 1 223.039 -0.75
224.0463 C14H8O3+ 1 224.0468 -2.37
225.0534 C14H9O3+ 1 225.0546 -5.36
226.061 C14H10O3+ 1 226.0624 -6.5
227.0339 C13H7O4+ 1 227.0339 0.09
227.0698 C14H11O3+ 1 227.0703 -2.21
228.04 C13H8O4+ 1 228.0417 -7.31
229.0481 C13H9O4+ 1 229.0495 -6.07
229.0857 C14H13O3+ 1 229.0859 -0.84
240.0412 C14H8O4+ 1 240.0417 -2.16
241.0496 C14H9O4+ 1 241.0495 0.29
242.055 C14H10O4+ 1 242.0574 -9.82
243.0623 C14H11O4+ 1 243.0652 -11.85
244.0681 C14H12O4+ 1 244.073 -20.07
245.0442 C13H9O5+ 1 245.0444 -0.98
251.0339 C15H7O4+ 1 251.0339 0.09
252.0412 C15H8O4+ 1 252.0417 -1.87
253.0492 C15H9O4+ 1 253.0495 -1.4
254.0536 C15H10O4+ 1 254.0574 -14.69
255.0286 C14H7O5+ 1 255.0288 -0.7
255.0632 C15H11O4+ 1 255.0652 -7.66
256.0347 C14H8O5+ 1 256.0366 -7.6
257.0447 C14H9O5+ 1 257.0444 0.87
257.0806 C15H13O4+ 1 257.0808 -0.99
259.0598 C14H11O5+ 1 259.0601 -1.06
269.0443 C15H9O5+ 1 269.0444 -0.61
270.0499 C15H10O5+ 1 270.0523 -8.8
271.056 C15H11O5+ 1 271.0601 -15.27
281.0431 C16H9O5+ 1 281.0444 -4.93
284.0677 C16H12O5+ 1 284.0679 -0.74
285.0753 C16H13O5+ 1 285.0757 -1.48
298.0477 C16H10O6+ 1 298.0472 1.62
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
115.0539 10868 23
127.0538 3448 7
128.0617 24620 53
129.0694 17232 37
130.0763 3672 7
131.0486 5516 11
139.0538 6860 14
140.0617 5884 12
141.0695 23844 51
142.0753 4768 10
143.0487 7560 16
144.0564 9784 21
145.0643 9520 20
152.0614 5348 11
153.0691 5280 11
155.0491 6776 14
155.0583 4684 10
156.0564 5108 11
157.0641 31384 67
158.0717 31352 67
159.0437 2624 5
159.0785 7728 16
160.0514 3824 8
161.0597 3868 8
168.0565 17312 37
169.0643 21760 46
170.0707 7044 15
171.0435 25208 54
171.0789 3116 6
172.0505 10040 21
173.0588 6552 14
173.0958 7608 16
181.0646 3316 7
183.043 3676 7
183.0799 2380 5
184.0511 8632 18
185.0597 101336 218
186.0315 2568 5
186.0663 42224 91
187.0387 7060 15
187.0741 20780 44
188.0456 6312 13
188.0787 2816 6
189.0535 4016 8
191.0696 2960 6
195.0439 7496 16
196.051 15412 33
197.0591 26180 56
198.0662 9528 20
199.0386 20372 43
199.0732 4404 9
200.0459 20452 44
201.0534 10424 22
201.0908 22476 48
203.0698 4856 10
211.038 3248 7
211.0751 2344 5
212.0464 5584 12
213.0545 212684 458
214.0617 127704 275
215.0333 3044 6
215.0665 21952 47
216.0411 5020 10
217.0485 3260 7
223.0388 7812 16
224.0463 25732 55
225.0534 19060 41
226.061 7604 16
227.0339 22960 49
227.0698 4044 8
228.04 8576 18
229.0481 5492 11
229.0857 7592 16
240.0412 7656 16
241.0496 463276 999
242.055 100212 216
243.0623 23164 49
244.0681 2432 5
245.0442 2564 5
251.0339 6200 13
252.0412 14640 31
253.0492 20544 44
254.0536 4232 9
255.0286 9156 19
255.0632 3440 7
256.0347 2996 6
257.0447 2580 5
257.0806 5456 11
259.0598 6648 14
269.0443 131128 282
270.0499 42184 90
271.056 8892 19
281.0431 3836 8
284.0677 4744 10
285.0753 11668 25
298.0477 2816 6
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