ACCESSION: MSBNK-Athens_Univ-AU596303
RECORD_TITLE: Aflatoxin B2; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.484 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: splash10-0abi-0190000000-8fd4dc250c82f2be9855
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0539 C9H7+ 1 115.0542 -2.42
128.0618 C10H8+ 1 128.0621 -2.06
129.069 C10H9+ 1 129.0699 -6.84
131.0493 C9H7O+ 1 131.0491 1.37
133.065 C9H9O+ 1 133.0648 1.9
141.0692 C11H9+ 1 141.0699 -4.62
142.0767 C11H10+ 1 142.0777 -7.07
143.0484 C10H7O+ 1 143.0491 -5.15
143.0849 C11H11+ 1 143.0855 -4.26
144.0573 C10H8O+ 1 144.057 2.42
145.0642 C10H9O+ 1 145.0648 -4
147.0435 C9H7O2+ 1 147.0441 -3.96
149.0598 C9H9O2+ 1 149.0597 0.81
152.0618 C12H8+ 1 152.0621 -1.89
153.0695 C12H9+ 1 153.0699 -2.37
154.0775 C12H10+ 1 154.0777 -1.39
155.0484 C11H7O+ 1 155.0491 -4.49
155.0852 C12H11+ 1 155.0855 -1.96
157.0636 C11H9O+ 1 157.0648 -7.56
159.08 C11H11O+ 1 159.0804 -2.91
160.0515 C10H8O2+ 1 160.0519 -2.68
161.059 C10H9O2+ 1 161.0597 -4.5
165.0693 C13H9+ 1 165.0699 -3.36
169.0647 C12H9O+ 1 169.0648 -0.78
170.0721 C12H10O+ 1 170.0726 -3.16
171.0437 C11H7O2+ 1 171.0441 -1.86
171.0799 C12H11O+ 1 171.0804 -3.29
172.051 C11H8O2+ 1 172.0519 -5.23
173.0593 C11H9O2+ 1 173.0597 -2.5
174.0674 C11H10O2+ 1 174.0675 -0.51
175.0391 C10H7O3+ 1 175.039 0.5
175.0746 C11H11O2+ 1 175.0754 -4.32
177.0537 C10H9O3+ 1 177.0546 -5.47
179.0697 C10H11O3+ 1 179.0703 -3.04
181.0646 C13H9O+ 1 181.0648 -1.23
182.0719 C13H10O+ 1 182.0726 -3.81
183.0801 C13H11O+ 1 183.0804 -1.65
185.0593 C12H9O2+ 1 185.0597 -1.94
185.0956 C13H13O+ 1 185.0961 -2.76
186.0649 C12H10O2+ 1 186.0675 -13.97
187.0394 C11H7O3+ 1 187.039 2.23
187.0754 C12H11O2+ 1 187.0754 0.07
188.0465 C11H8O3+ 1 188.0468 -1.4
188.0829 C12H12O2+ 1 188.0832 -1.35
189.054 C11H9O3+ 1 189.0546 -3.16
190.0613 C11H10O3+ 1 190.0624 -5.83
191.0683 C11H11O3+ 1 191.0703 -10.55
193.0864 C11H13O3+ 1 193.0859 2.32
197.0596 C13H9O2+ 1 197.0597 -0.73
198.0669 C13H10O2+ 1 198.0675 -3.38
199.0388 C12H7O3+ 1 199.039 -0.83
199.0746 C13H11O2+ 1 199.0754 -3.57
200.0457 C12H8O3+ 1 200.0468 -5.24
200.0806 C13H12O2+ 1 200.0832 -12.86
201.0539 C12H9O3+ 1 201.0546 -3.47
201.0908 C13H13O2+ 1 201.091 -0.81
202.0612 C12H10O3+ 1 202.0624 -5.99
203.0334 C11H7O4+ 1 203.0339 -2.41
203.07 C12H11O3+ 1 203.0703 -1.45
204.0733 C12H12O3+ 1 204.0781 -23.31
205.0492 C11H9O4+ 1 205.0495 -1.45
209.0593 C14H9O2+ 1 209.0597 -1.83
210.0653 C14H10O2+ 1 210.0675 -10.41
211.0749 C14H11O2+ 1 211.0754 -1.94
212.0467 C13H8O3+ 1 212.0468 -0.66
213.0542 C13H9O3+ 1 213.0546 -1.76
213.0904 C14H13O2+ 1 213.091 -2.73
214.0609 C13H10O3+ 1 214.0624 -7.41
215.034 C12H7O4+ 1 215.0339 0.54
215.07 C13H11O3+ 1 215.0703 -1.42
216.0412 C12H8O4+ 1 216.0417 -2.41
216.0774 C13H12O3+ 1 216.0781 -3.22
217.0492 C12H9O4+ 1 217.0495 -1.76
217.0837 C13H13O3+ 1 217.0859 -10.02
218.0551 C12H10O4+ 1 218.0574 -10.33
219.0642 C12H11O4+ 1 219.0652 -4.47
225.0543 C14H9O3+ 1 225.0546 -1.57
226.0262 C13H6O4+ 1 226.0261 0.55
226.0622 C14H10O3+ 1 226.0624 -1.24
227.0337 C13H7O4+ 1 227.0339 -0.68
227.0694 C14H11O3+ 1 227.0703 -3.86
228.039 C13H8O4+ 1 228.0417 -11.95
228.0755 C14H12O3+ 1 228.0781 -11.51
229.0495 C13H9O4+ 1 229.0495 -0.24
229.0841 C14H13O3+ 1 229.0859 -7.84
230.0546 C13H10O4+ 1 230.0574 -12.17
231.065 C13H11O4+ 1 231.0652 -0.7
231.1006 C14H15O3+ 1 231.1016 -4.12
232.0687 C13H12O4+ 1 232.073 -18.77
237.0552 C15H9O3+ 1 237.0546 2.45
238.0615 C15H10O3+ 1 238.0624 -4.01
239.0339 C14H7O4+ 1 239.0339 -0.05
241.0491 C14H9O4+ 1 241.0495 -1.79
241.0855 C15H13O3+ 1 241.0859 -1.57
242.0559 C14H10O4+ 1 242.0574 -6.15
242.0893 C15H14O3+ 1 242.0937 -18.25
243.0649 C14H11O4+ 1 243.0652 -1.11
244.0364 C13H8O5+ 1 244.0366 -0.87
244.0716 C14H12O4+ 1 244.073 -5.7
245.0438 C13H9O5+ 1 245.0444 -2.64
245.0763 C14H13O4+ 1 245.0808 -18.47
246.0487 C13H10O5+ 1 246.0523 -14.72
247.0599 C13H11O5+ 1 247.0601 -0.79
248.0315 C12H8O6+ 1 248.0315 -0.15
253.049 C15H9O4+ 1 253.0495 -1.93
254.0208 C14H6O5+ 1 254.021 -0.54
254.0569 C15H10O4+ 1 254.0574 -1.83
255.0269 C14H7O5+ 1 255.0288 -7.38
255.0641 C15H11O4+ 1 255.0652 -4.34
256.0365 C14H8O5+ 1 256.0366 -0.4
256.0674 C15H12O4+ 1 256.073 -21.89
257.0444 C14H9O5+ 1 257.0444 -0.02
257.0799 C15H13O4+ 1 257.0808 -3.7
258.0487 C14H10O5+ 1 258.0523 -13.89
259.0601 C14H11O5+ 1 259.0601 0.12
260.0635 C14H12O5+ 1 260.0679 -17.15
265.049 C16H9O4+ 1 265.0495 -1.84
269.0454 C15H9O5+ 1 269.0444 3.4
269.0805 C16H13O4+ 1 269.0808 -1.21
270.0522 C15H10O5+ 1 270.0523 -0.45
270.084 C16H14O4+ 1 270.0887 -17.22
271.0599 C15H11O5+ 1 271.0601 -0.58
271.0965 C16H15O4+ 1 271.0965 0.23
272.0668 C15H12O5+ 1 272.0679 -4
273.0389 C14H9O6+ 1 273.0394 -1.79
273.072 C15H13O5+ 1 273.0757 -13.88
274.0438 C14H10O6+ 1 274.0472 -12.53
282.052 C16H10O5+ 1 282.0523 -1.01
283.056 C16H11O5+ 1 283.0601 -14.36
284.0665 C16H12O5+ 1 284.0679 -4.95
285.0386 C15H9O6+ 1 285.0394 -2.78
285.0752 C16H13O5+ 1 285.0757 -1.86
286.0811 C16H14O5+ 1 286.0836 -8.67
287.0912 C16H15O5+ 1 287.0914 -0.67
297.0756 C17H13O5+ 1 297.0757 -0.64
298.0793 C17H14O5+ 1 298.0836 -14.36
300.063 C16H12O6+ 1 300.0628 0.52
301.0658 C16H13O6+ 1 301.0707 -16.24
313.0701 C17H13O6+ 1 313.0707 -1.72
315.086 C17H15O6+ 1 315.0863 -1.1
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
115.0539 1832 7
128.0618 3224 13
129.069 2332 9
131.0493 1360 5
133.065 1404 5
141.0692 3008 12
142.0767 1792 7
143.0484 1344 5
143.0849 1520 6
144.0573 1620 6
145.0642 3256 13
147.0435 1804 7
149.0598 1720 7
152.0618 2224 9
153.0695 5448 22
154.0775 2612 10
155.0484 1272 5
155.0852 2336 9
157.0636 3088 12
159.08 1696 6
160.0515 3912 15
161.059 5788 23
165.0693 2256 9
169.0647 3608 14
170.0721 3084 12
171.0437 3544 14
171.0799 4456 18
172.051 1728 7
173.0593 5016 20
174.0674 1724 7
175.0391 1472 5
175.0746 4924 20
177.0537 2852 11
179.0697 1240 5
181.0646 5124 20
182.0719 3316 13
183.0801 2944 11
185.0593 7432 30
185.0956 4756 19
186.0649 1916 7
187.0394 3440 14
187.0754 6788 27
188.0465 10796 43
188.0829 2788 11
189.054 12136 49
190.0613 4004 16
191.0683 1996 8
193.0864 3724 15
197.0596 4520 18
198.0669 12616 51
199.0388 4124 16
199.0746 9624 39
200.0457 3288 13
200.0806 3616 14
201.0539 10404 42
201.0908 2148 8
202.0612 2532 10
203.0334 3160 12
203.07 44276 180
204.0733 5640 22
205.0492 3212 13
209.0593 3624 14
210.0653 2652 10
211.0749 2144 8
212.0467 2556 10
213.0542 7260 29
213.0904 12856 52
214.0609 3548 14
215.034 3232 13
215.07 10424 42
216.0412 15748 64
216.0774 16252 66
217.0492 22016 89
217.0837 4700 19
218.0551 5440 22
219.0642 2168 8
225.0543 2996 12
226.0262 1692 6
226.0622 33448 136
227.0337 6488 26
227.0694 29284 119
228.039 2680 10
228.0755 7740 31
229.0495 16392 66
229.0841 2688 10
230.0546 3728 15
231.065 36552 148
231.1006 7168 29
232.0687 5832 23
237.0552 2708 11
238.0615 2420 9
239.0339 2300 9
241.0491 9992 40
241.0855 23360 95
242.0559 4068 16
242.0893 4940 20
243.0649 71712 292
244.0364 12632 51
244.0716 22144 90
245.0438 38372 156
245.0763 3752 15
246.0487 6192 25
247.0599 5892 24
248.0315 1944 7
253.049 13076 53
254.0208 3304 13
254.0569 26980 109
255.0269 1344 5
255.0641 23224 94
256.0365 3048 12
256.0674 3800 15
257.0444 23648 96
257.0799 2300 9
258.0487 4868 19
259.0601 245228 999
260.0635 41524 169
265.049 2152 8
269.0454 1444 5
269.0805 21540 87
270.0522 4424 18
270.084 4620 18
271.0599 70560 287
271.0965 7268 29
272.0668 52412 213
273.0389 11872 48
273.072 9572 38
274.0438 2216 9
282.052 17112 69
283.056 3996 16
284.0665 1300 5
285.0386 2812 11
285.0752 11956 48
286.0811 5984 24
287.0912 174096 709
297.0756 18584 75
298.0793 3868 15
300.063 8352 34
301.0658 1696 6
313.0701 1920 7
315.086 120844 492
//
