ACCESSION: MSBNK-Athens_Univ-AU596402
RECORD_TITLE: Aflatoxin G1; 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 5964
CH$NAME: Aflatoxin G1
CH$NAME: 11-methoxy-6,8,16,20-tetraoxapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1,4,9,11,13(18)-pentaene-17,19-dione
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C17H12O7
CH$EXACT_MASS: 328.0583
CH$SMILES: COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1
CH$IUPAC: InChI=1S/C17H12O7/c1-20-9-6-10-12(8-3-5-22-17(8)23-10)14-11(9)7-2-4-21-15(18)13(7)16(19)24-14/h3,5-6,8,17H,2,4H2,1H3
CH$LINK: CAS
1165-39-5
CH$LINK: CHEMSPIDER
13775
CH$LINK: INCHIKEY
XWIYFDMXXLINPU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:14421
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.081 min
AC$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 329.0654
MS$FOCUSED_ION: PRECURSOR_M/Z 329.0656
MS$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$SPLASH: splash10-004l-0079000000-7296dc4856547b0f6a8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
185.0596 C12H9O2+ 1 185.0597 -0.73
197.0593 C13H9O2+ 1 197.0597 -1.9
199.0388 C12H7O3+ 1 199.039 -0.92
199.0754 C13H11O2+ 1 199.0754 0.02
200.0464 C12H8O3+ 1 200.0468 -1.84
205.0858 C12H13O3+ 1 205.0859 -0.49
212.0465 C13H8O3+ 1 212.0468 -1.38
213.0541 C13H9O3+ 1 213.0546 -2.39
214.0623 C13H10O3+ 1 214.0624 -0.64
215.0701 C13H11O3+ 1 215.0703 -1
216.0736 C13H12O3+ 1 216.0781 -20.8
225.0542 C14H9O3+ 1 225.0546 -1.94
226.0618 C14H10O3+ 1 226.0624 -2.83
227.0698 C14H11O3+ 1 227.0703 -1.98
228.0413 C13H8O4+ 1 228.0417 -1.64
229.0851 C14H13O3+ 1 229.0859 -3.7
233.0808 C13H13O4+ 1 233.0808 -0.17
239.0698 C15H11O3+ 1 239.0703 -1.95
240.0411 C14H8O4+ 1 240.0417 -2.7
241.0498 C14H9O4+ 1 241.0495 0.93
242.0568 C14H10O4+ 1 242.0574 -2.35
243.0653 C14H11O4+ 1 243.0652 0.67
244.0685 C14H12O4+ 1 244.073 -18.53
245.0763 C14H13O4+ 1 245.0808 -18.35
253.0489 C15H9O4+ 1 253.0495 -2.49
254.0554 C15H10O4+ 1 254.0574 -7.58
255.0646 C15H11O4+ 1 255.0652 -2.11
256.0683 C15H12O4+ 1 256.073 -18.27
257.08 C15H13O4+ 1 257.0808 -3.06
261.0757 C14H13O5+ 1 261.0757 -0.33
267.0281 C15H7O5+ 1 267.0288 -2.44
267.0646 C16H11O4+ 1 267.0652 -2.21
268.0366 C15H8O5+ 1 268.0366 -0.19
269.0427 C15H9O5+ 1 269.0444 -6.64
270.0521 C15H10O5+ 1 270.0523 -0.55
271.0573 C15H11O5+ 1 271.0601 -10.49
282.0515 C16H10O5+ 1 282.0523 -2.66
283.0601 C16H11O5+ 1 283.0601 -0.1
284.0634 C16H12O5+ 1 284.0679 -15.96
285.039 C15H9O6+ 1 285.0394 -1.13
285.074 C16H13O5+ 1 285.0757 -6.04
296.031 C16H8O6+ 1 296.0315 -1.83
300.0624 C16H12O6+ 1 300.0628 -1.32
301.0697 C16H13O6+ 1 301.0707 -3.11
311.0551 C17H11O6+ 1 311.055 0.21
312.0581 C17H12O6+ 1 312.0628 -15.09
313.0662 C17H13O6+ 1 313.0707 -14.17
314.0422 C16H10O7+ 1 314.0421 0.44
329.0655 C17H13O7+ 1 329.0656 -0.35
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
185.0596 4912 6
197.0593 4368 5
199.0388 4024 5
199.0754 6332 8
200.0464 17460 22
205.0858 6984 8
212.0465 4180 5
213.0541 7380 9
214.0623 41692 53
215.0701 72796 92
216.0736 9276 11
225.0542 9136 11
226.0618 7908 10
227.0698 16936 21
228.0413 4368 5
229.0851 4948 6
233.0808 23128 29
239.0698 7068 8
240.0411 7772 9
241.0498 15848 20
242.0568 21788 27
243.0653 403616 513
244.0685 52304 66
245.0763 5968 7
253.0489 10336 13
254.0554 5000 6
255.0646 41340 52
256.0683 6100 7
257.08 8324 10
261.0757 7816 9
267.0281 6036 7
267.0646 7868 10
268.0366 24140 30
269.0427 8648 11
270.0521 25380 32
271.0573 6100 7
282.0515 15452 19
283.0601 188748 240
284.0634 30116 38
285.039 5148 6
285.074 10776 13
296.031 19956 25
300.0624 25568 32
301.0697 50344 64
311.0551 392196 499
312.0581 62336 79
313.0662 13024 16
314.0422 7772 9
329.0655 785004 999
//
