ACCESSION: MSBNK-Athens_Univ-AU596203
RECORD_TITLE: Aflatoxin B1; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 6.785 min
AC$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 313.0711
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$SPLASH: splash10-0006-0190000000-809a882b37a4e040f696
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0541 C9H7+ 1 115.0542 -1.17
128.0618 C10H8+ 1 128.0621 -1.79
129.0694 C10H9+ 1 129.0699 -3.37
131.0486 C9H7O+ 1 131.0491 -3.76
139.0537 C11H7+ 1 139.0542 -3.87
141.0694 C11H9+ 1 141.0699 -3.45
142.076 C11H10+ 1 142.0777 -11.95
143.049 C10H7O+ 1 143.0491 -0.98
143.0846 C11H11+ 1 143.0855 -6.16
144.0564 C10H8O+ 1 144.057 -4.05
145.0644 C10H9O+ 1 145.0648 -2.4
152.0616 C12H8+ 1 152.0621 -2.86
153.0696 C12H9+ 1 153.0699 -2.08
155.0483 C11H7O+ 1 155.0491 -5.13
155.085 C12H11+ 1 155.0855 -3.25
156.0564 C11H8O+ 1 156.057 -3.43
157.0642 C11H9O+ 1 157.0648 -3.94
158.0722 C11H10O+ 1 158.0726 -2.84
159.0792 C11H11O+ 1 159.0804 -7.75
161.059 C10H9O2+ 1 161.0597 -4.44
168.0564 C12H8O+ 1 168.057 -3.26
169.0644 C12H9O+ 1 169.0648 -2.35
170.0715 C12H10O+ 1 170.0726 -6.61
171.0434 C11H7O2+ 1 171.0441 -4.03
171.0789 C12H11O+ 1 171.0804 -9.21
172.0506 C11H8O2+ 1 172.0519 -7.26
173.0588 C11H9O2+ 1 173.0597 -5.34
173.0958 C12H13O+ 1 173.0961 -1.88
177.0533 C10H9O3+ 1 177.0546 -7.51
181.0643 C13H9O+ 1 181.0648 -2.49
183.0434 C12H7O2+ 1 183.0441 -3.53
183.0796 C13H11O+ 1 183.0804 -4.46
184.0515 C12H8O2+ 1 184.0519 -2.03
185.0594 C12H9O2+ 1 185.0597 -1.5
186.0666 C12H10O2+ 1 186.0675 -4.98
187.0384 C11H7O3+ 1 187.039 -2.85
187.0748 C12H11O2+ 1 187.0754 -3.06
188.0467 C11H8O3+ 1 188.0468 -0.66
188.0786 C12H12O2+ 1 188.0832 -24.52
189.0539 C11H9O3+ 1 189.0546 -4.05
191.0703 C11H11O3+ 1 191.0703 0.23
195.0433 C13H7O2+ 1 195.0441 -3.73
196.0515 C13H8O2+ 1 196.0519 -2.16
197.0594 C13H9O2+ 1 197.0597 -1.71
198.0663 C13H10O2+ 1 198.0675 -6.38
199.0391 C12H7O3+ 1 199.039 0.56
199.0742 C13H11O2+ 1 199.0754 -5.61
200.0461 C12H8O3+ 1 200.0468 -3.39
201.0535 C12H9O3+ 1 201.0546 -5.7
201.0908 C13H13O2+ 1 201.091 -1.14
203.0704 C12H11O3+ 1 203.0703 0.68
205.0492 C11H9O4+ 1 205.0495 -1.78
211.0392 C13H7O3+ 1 211.039 1.18
211.075 C14H11O2+ 1 211.0754 -1.75
212.0463 C13H8O3+ 1 212.0468 -2.45
213.0544 C13H9O3+ 1 213.0546 -1.2
214.0621 C13H10O3+ 1 214.0624 -1.69
215.0679 C13H11O3+ 1 215.0703 -11.12
216.0413 C12H8O4+ 1 216.0417 -1.91
217.0486 C12H9O4+ 1 217.0495 -4.28
219.0654 C12H11O4+ 1 219.0652 1.02
223.0389 C14H7O3+ 1 223.039 -0.18
224.0463 C14H8O3+ 1 224.0468 -2.15
225.0537 C14H9O3+ 1 225.0546 -4.18
226.0611 C14H10O3+ 1 226.0624 -5.86
227.0333 C13H7O4+ 1 227.0339 -2.55
227.0691 C14H11O3+ 1 227.0703 -5.28
228.0405 C13H8O4+ 1 228.0417 -5.19
228.0782 C14H12O3+ 1 228.0781 0.38
229.048 C13H9O4+ 1 229.0495 -6.56
229.0855 C14H13O3+ 1 229.0859 -1.66
230.0539 C13H10O4+ 1 230.0574 -15.1
231.0656 C13H11O4+ 1 231.0652 1.77
239.0694 C15H11O3+ 1 239.0703 -3.45
240.0417 C14H8O4+ 1 240.0417 -0.06
241.0495 C14H9O4+ 1 241.0495 -0.13
242.0563 C14H10O4+ 1 242.0574 -4.56
243.063 C14H11O4+ 1 243.0652 -9.01
244.0683 C14H12O4+ 1 244.073 -19.28
245.0442 C13H9O5+ 1 245.0444 -1.18
251.0329 C15H7O4+ 1 251.0339 -4.04
252.0411 C15H8O4+ 1 252.0417 -2.6
253.0487 C15H9O4+ 1 253.0495 -3.19
254.0537 C15H10O4+ 1 254.0574 -14.52
255.0283 C14H7O5+ 1 255.0288 -1.77
255.0652 C15H11O4+ 1 255.0652 0.17
256.0343 C14H8O5+ 1 256.0366 -8.95
256.0724 C15H12O4+ 1 256.073 -2.55
257.0428 C14H9O5+ 1 257.0444 -6.32
257.0803 C15H13O4+ 1 257.0808 -2.27
259.0597 C14H11O5+ 1 259.0601 -1.44
260.0626 C14H12O5+ 1 260.0679 -20.34
269.0444 C15H9O5+ 1 269.0444 -0.17
270.0512 C15H10O5+ 1 270.0523 -3.95
271.0559 C15H11O5+ 1 271.0601 -15.37
272.0633 C15H12O5+ 1 272.0679 -17.07
280.0364 C16H8O5+ 1 280.0366 -0.79
281.043 C16H9O5+ 1 281.0444 -5.28
282.0488 C16H10O5+ 1 282.0523 -12.18
284.0675 C16H12O5+ 1 284.0679 -1.43
285.0752 C16H13O5+ 1 285.0757 -1.85
297.0391 C16H9O6+ 1 297.0394 -0.92
298.0466 C16H10O6+ 1 298.0472 -1.82
299.0495 C16H11O6+ 1 299.055 -18.48
313.0702 C17H13O6+ 1 313.0707 -1.57
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
115.0541 4120 12
128.0618 7640 24
129.0694 4656 14
131.0486 1704 5
139.0537 1844 5
141.0694 11744 36
142.076 3868 12
143.049 1964 6
143.0846 2068 6
144.0564 4208 13
145.0644 4676 14
152.0616 2232 7
153.0696 3460 10
155.0483 3032 9
155.085 3316 10
156.0564 2052 6
157.0642 6128 19
158.0722 14440 45
159.0792 5736 18
161.059 2672 8
168.0564 6800 21
169.0644 11808 37
170.0715 6480 20
171.0434 8076 25
171.0789 2904 9
172.0506 5068 15
173.0588 3532 11
173.0958 11220 35
177.0533 2368 7
181.0643 2028 6
183.0434 2320 7
183.0796 2752 8
184.0515 4688 14
185.0594 26708 83
186.0666 24984 78
187.0384 3028 9
187.0748 20472 64
188.0467 3424 10
188.0786 3256 10
189.0539 2936 9
191.0703 5120 16
195.0433 1696 5
196.0515 10428 32
197.0594 15884 49
198.0663 10280 32
199.0391 7592 23
199.0742 5024 15
200.0461 12228 38
201.0535 6852 21
201.0908 48032 151
203.0704 3404 10
205.0492 2008 6
211.0392 1724 5
211.075 3792 11
212.0463 2100 6
213.0544 63568 199
214.0621 140196 440
215.0679 35348 111
216.0413 3684 11
217.0486 2000 6
219.0654 3188 10
223.0389 3796 11
224.0463 22668 71
225.0537 17296 54
226.0611 9568 30
227.0333 17792 55
227.0691 4412 13
228.0405 10796 33
228.0782 3512 11
229.048 9304 29
229.0855 34848 109
230.0539 1904 5
231.0656 3784 11
239.0694 3136 9
240.0417 1904 5
241.0495 317748 999
242.0563 153100 481
243.063 43576 137
244.0683 6260 19
245.0442 3020 9
251.0329 4896 15
252.0411 34788 109
253.0487 37788 118
254.0537 8656 27
255.0283 9804 30
255.0652 2948 9
256.0343 3788 11
256.0724 3328 10
257.0428 3284 10
257.0803 35452 111
259.0597 17000 53
260.0626 1868 5
269.0444 245992 773
270.0512 167524 526
271.0559 30364 95
272.0633 5340 16
280.0364 7684 24
281.043 9328 29
282.0488 2520 7
284.0675 37924 119
285.0752 126524 397
297.0391 1904 5
298.0466 31756 99
299.0495 5520 17
313.0702 46912 147
//
