ACCESSION: MSBNK-NaToxAq-NA001589
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 11
CH$NAME: Citrinin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H14O5
CH$EXACT_MASS: 250.0841
CH$SMILES: C[C@H]1OC=C2C(O)=C(C(O)=O)C(=O)C(C)=C2[C@@H]1C
CH$IUPAC: InChI=1S/C13H14O5/c1-5-7(3)18-4-8-9(5)6(2)11(14)10(12(8)15)13(16)17/h4-5,7,15H,1-3H3,(H,16,17)/t5-,7-/m1/s1
CH$LINK: INCHIKEY
CQIUKKVOEOPUDV-IYSWYEEDSA-N
CH$LINK: COMPTOX
DTXSID8020333
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.741 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.091
MS$FOCUSED_ION: PRECURSOR_M/Z 251.0914
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0
PK$SPLASH: splash10-05o4-1940000000-637ada0da288e653efe4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0542 C5H7+ 1 67.0542 -0.4
68.9971 C3HO2+ 1 68.9971 0.08
77.0386 C6H5+ 1 77.0386 -0.16
79.0179 C5H3O+ 1 79.0178 1.33
79.0542 C6H7+ 1 79.0542 -0.14
83.0127 C4H3O2+ 1 83.0128 -0.68
83.0494 C5H7O+ 1 83.0491 3.44
91.0542 C7H7+ 1 91.0542 -0.44
93.0698 C7H9+ 1 93.0699 -0.69
95.049 C6H7O+ 1 95.0491 -1.2
95.0855 C7H11+ 1 95.0855 -0.25
103.0541 C8H7+ 1 103.0542 -1.67
105.0698 C8H9+ 1 105.0699 -0.83
106.0777 C8H10+ 1 106.0777 -0.24
107.0127 C6H3O2+ 1 107.0128 -0.57
107.0491 C7H7O+ 1 107.0491 -0.51
107.0855 C8H11+ 1 107.0855 -0.23
109.0648 C7H9O+ 1 109.0648 0.49
109.101 C8H13+ 1 109.1012 -1.62
115.0542 C9H7+ 1 115.0542 -0.17
116.062 C9H8+ 1 116.0621 -0.51
117.0698 C9H9+ 1 117.0699 -0.51
119.0491 C8H7O+ 1 119.0491 -0.62
119.0855 C9H11+ 1 119.0855 -0.37
120.0566 C8H8O+ 1 120.057 -2.89
121.0648 C8H9O+ 1 121.0648 -0.23
121.1011 C9H13+ 1 121.1012 -0.43
122.0725 C8H10O+ 1 122.0726 -1.36
123.0804 C8H11O+ 1 123.0804 -0.36
128.0621 C10H8+ 1 128.0621 0.48
129.0698 C10H9+ 1 129.0699 -0.36
131.0855 C10H11+ 1 131.0855 -0.47
132.0568 C9H8O+ 1 132.057 -1.45
133.0649 C9H9O+ 1 133.0648 0.52
134.0727 C9H10O+ 1 134.0726 0.41
135.044 C8H7O2+ 1 135.0441 -0.55
135.0804 C9H11O+ 1 135.0804 -0.27
137.096 C9H13O+ 1 137.0961 -0.72
141.0697 C11H9+ 1 141.0699 -0.92
143.0856 C11H11+ 1 143.0855 0.25
144.057 C10H8O+ 1 144.057 -0.11
145.0286 C9H5O2+ 1 145.0284 1.22
145.0647 C10H9O+ 1 145.0648 -0.95
147.0438 C9H7O2+ 1 147.0441 -1.69
147.0804 C10H11O+ 1 147.0804 -0.4
148.052 C9H8O2+ 1 148.0519 0.59
149.0236 C8H5O3+ 1 149.0233 2.07
149.0597 C9H9O2+ 1 149.0597 0.07
149.096 C10H13O+ 1 149.0961 -0.91
159.0804 C11H11O+ 1 159.0804 -0.09
161.0595 C10H9O2+ 1 161.0597 -1.26
162.0675 C10H10O2+ 1 162.0675 0.07
163.0389 C9H7O3+ 1 163.039 -0.26
163.0753 C10H11O2+ 1 163.0754 -0.12
169.0647 C12H9O+ 1 169.0648 -0.29
172.052 C11H8O2+ 1 172.0519 0.67
173.0597 C11H9O2+ 1 173.0597 -0.13
175.039 C10H7O3+ 1 175.039 -0.07
176.0466 C10H8O3+ 1 176.0468 -0.94
177.0181 C9H5O4+ 1 177.0182 -0.98
177.0549 C10H9O3+ 1 177.0546 1.47
177.091 C11H13O2+ 1 177.091 0.05
185.0597 C12H9O2+ 1 185.0597 -0.15
187.0753 C12H11O2+ 1 187.0754 -0.24
189.0546 C11H9O3+ 1 189.0546 -0.29
190.0624 C11H10O3+ 1 190.0624 -0.05
191.0335 C10H7O4+ 1 191.0339 -1.93
191.0702 C11H11O3+ 1 191.0703 -0.46
195.0284 C9H7O5+ 1 195.0288 -1.87
200.0468 C12H8O3+ 1 200.0468 0.02
203.0337 C11H7O4+ 1 203.0339 -0.86
203.0701 C12H11O3+ 1 203.0703 -0.68
204.0417 C11H8O4+ 1 204.0417 -0.12
205.0858 C12H13O3+ 1 205.0859 -0.54
209.0809 C11H13O4+ 1 209.0808 0.07
215.0702 C13H11O3+ 1 215.0703 -0.46
217.0487 C12H9O4+ 1 217.0495 -3.81
218.0572 C12H10O4+ 1 218.0574 -0.86
233.0807 C13H13O4+ 1 233.0808 -0.67
251.0914 C13H15O5+ 1 251.0914 -0.07
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
67.0542 37502.9 74
68.9971 12388.3 24
77.0386 23084 45
79.0179 26383.5 52
79.0542 60016.8 119
83.0127 9910.2 19
83.0494 4417.6 8
91.0542 218960.8 434
93.0698 53771.2 106
95.049 8461.8 16
95.0855 142292.6 282
103.0541 9764.8 19
105.0698 65712.9 130
106.0777 5825.7 11
107.0127 36533.2 72
107.0491 110486.6 219
107.0855 82655.2 164
109.0648 20505.3 40
109.101 20921.7 41
115.0542 37841.2 75
116.062 52968.2 105
117.0698 45299.9 89
119.0491 23355.9 46
119.0855 316384.8 627
120.0566 5507.2 10
121.0648 33258.7 66
121.1011 19218.1 38
122.0725 6523.6 12
123.0804 64383.2 127
128.0621 21075.1 41
129.0698 36923.7 73
131.0855 171583.9 340
132.0568 6489.3 12
133.0649 23061.3 45
134.0727 17345 34
135.044 28264 56
135.0804 92468.2 183
137.096 121947.6 242
141.0697 29377.7 58
143.0856 8924.2 17
144.057 33179.4 65
145.0286 10084 20
145.0647 22554 44
147.0438 23234.7 46
147.0804 199694.8 396
148.052 21673.6 43
149.0236 9913 19
149.0597 22784.9 45
149.096 34180.5 67
159.0804 104705.4 207
161.0595 21176.7 42
162.0675 73502.1 145
163.0389 28652 56
163.0753 58543 116
169.0647 59699.1 118
172.052 19960.4 39
173.0597 5865.4 11
175.039 59104.3 117
176.0466 19155.5 38
177.0181 49340.4 97
177.0549 16510.2 32
177.091 30564.4 60
185.0597 28191 55
187.0753 70722.3 140
189.0546 20768.9 41
190.0624 73316.7 145
191.0335 19447.4 38
191.0702 247236.3 490
195.0284 15161.1 30
200.0468 10845.4 21
203.0337 145517.7 288
203.0701 27758.4 55
204.0417 62051.3 123
205.0858 503383 999
209.0809 25563.3 50
215.0702 149750.2 297
217.0487 6789.3 13
218.0572 80025.2 158
233.0807 492841.9 978
251.0914 12776.1 25
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