ACCESSION: MSBNK-Athens_Univ-AU596202
RECORD_TITLE: Aflatoxin B1; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 6.784 min
AC$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$SPLASH: splash10-03dr-0094000000-48088eb9b0d3b49ed3fc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
173.0961 C12H13O+ 1 173.0961 0.04
185.0594 C12H9O2+ 1 185.0597 -1.44
186.0671 C12H10O2+ 1 186.0675 -2.1
187.0751 C12H11O2+ 1 187.0754 -1.48
197.0586 C13H9O2+ 1 197.0597 -5.41
201.0911 C13H13O2+ 1 201.091 0.3
213.0545 C13H9O3+ 1 213.0546 -0.37
214.0625 C13H10O3+ 1 214.0624 0.15
215.0688 C13H11O3+ 1 215.0703 -7.05
224.0469 C14H8O3+ 1 224.0468 0.27
225.0539 C14H9O3+ 1 225.0546 -3.29
226.0623 C14H10O3+ 1 226.0624 -0.6
227.0342 C13H7O4+ 1 227.0339 1.4
229.0494 C13H9O4+ 1 229.0495 -0.66
229.0861 C14H13O3+ 1 229.0859 0.68
241.0498 C14H9O4+ 1 241.0495 1.07
241.0856 C15H13O3+ 1 241.0859 -1.17
242.0573 C14H10O4+ 1 242.0574 -0.44
243.0642 C14H11O4+ 1 243.0652 -3.89
244.0681 C14H12O4+ 1 244.073 -20.28
252.0415 C15H8O4+ 1 252.0417 -0.69
253.0492 C15H9O4+ 1 253.0495 -1.32
254.0553 C15H10O4+ 1 254.0574 -8.05
257.0807 C15H13O4+ 1 257.0808 -0.39
259.0603 C14H11O5+ 1 259.0601 0.76
269.0446 C15H9O5+ 1 269.0444 0.55
270.0521 C15H10O5+ 1 270.0523 -0.47
271.057 C15H11O5+ 1 271.0601 -11.43
272.0631 C15H12O5+ 1 272.0679 -17.58
280.0369 C16H8O5+ 1 280.0366 1.13
281.0435 C16H9O5+ 1 281.0444 -3.32
284.0679 C16H12O5+ 1 284.0679 0.03
285.0758 C16H13O5+ 1 285.0757 0.23
298.0474 C16H10O6+ 1 298.0472 0.66
299.0502 C16H11O6+ 1 299.055 -16.02
313.0709 C17H13O6+ 1 313.0707 0.84
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
173.0961 3696 5
185.0594 3704 5
186.0671 4464 6
187.0751 7364 10
197.0586 4248 6
201.0911 25400 35
213.0545 8184 11
214.0625 38292 54
215.0688 16508 23
224.0469 3876 5
225.0539 5928 8
226.0623 5068 7
227.0342 5700 8
229.0494 8104 11
229.0861 38820 54
241.0498 55908 79
241.0856 4744 6
242.0573 66868 94
243.0642 45212 63
244.0681 5716 8
252.0415 14936 21
253.0492 16848 23
254.0553 4700 6
257.0807 72936 103
259.0603 10868 15
269.0446 98052 138
270.0521 152012 215
271.057 28192 39
272.0631 5184 7
280.0369 8632 12
281.0435 5592 7
284.0679 113356 160
285.0758 407968 577
298.0474 81672 115
299.0502 14244 20
313.0709 705868 999
//
