ACCESSION: MSBNK-NaToxAq-NA001591
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 85%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 85 % (nominal)
AC$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$SPLASH: splash10-0a5c-2920000000-22bec65d3a5cf91ac710
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -1.47
67.0542 C5H7+ 1 67.0542 -0.74
68.9971 C3HO2+ 1 68.9971 -0.59
69.0335 C4H5O+ 1 69.0335 -0.38
77.0386 C6H5+ 1 77.0386 -0.16
79.0179 C5H3O+ 1 79.0178 0.17
79.0542 C6H7+ 1 79.0542 -0.14
81.0699 C6H9+ 1 81.0699 0.52
83.0128 C4H3O2+ 1 83.0128 0.52
83.0493 C5H7O+ 1 83.0491 1.97
91.0542 C7H7+ 1 91.0542 -0.52
93.0334 C6H5O+ 1 93.0335 -0.51
93.0698 C7H9+ 1 93.0699 -0.69
95.0492 C6H7O+ 1 95.0491 0.16
95.0855 C7H11+ 1 95.0855 -0.33
103.0541 C8H7+ 1 103.0542 -1.08
104.0625 C8H8+ 1 104.0621 3.85
105.0335 C7H5O+ 1 105.0335 0.49
105.0698 C8H9+ 1 105.0699 -0.39
106.0779 C8H10+ 1 106.0777 1.78
107.0127 C6H3O2+ 1 107.0128 -0.21
107.0491 C7H7O+ 1 107.0491 -0.43
107.0855 C8H11+ 1 107.0855 -0.59
109.0647 C7H9O+ 1 109.0648 -0.42
109.1012 C8H13+ 1 109.1012 -0.01
115.0542 C9H7+ 1 115.0542 -0.31
116.0619 C9H8+ 1 116.0621 -1.1
117.0698 C9H9+ 1 117.0699 -0.57
119.0491 C8H7O+ 1 119.0491 -0.36
119.0855 C9H11+ 1 119.0855 -0.5
120.0571 C8H8O+ 1 120.057 0.73
121.0285 C7H5O2+ 1 121.0284 1.16
121.0647 C8H9O+ 1 121.0648 -0.86
121.1011 C9H13+ 1 121.1012 -0.74
122.0725 C8H10O+ 1 122.0726 -1.3
123.0803 C8H11O+ 1 123.0804 -1.04
128.062 C10H8+ 1 128.0621 -0.59
129.0698 C10H9+ 1 129.0699 -0.59
131.0492 C9H7O+ 1 131.0491 0.41
131.0854 C10H11+ 1 131.0855 -0.71
132.0569 C9H8O+ 1 132.057 -0.41
133.0646 C9H9O+ 1 133.0648 -1.2
134.0363 C8H6O2+ 1 134.0362 0.36
134.0725 C9H10O+ 1 134.0726 -0.85
135.0439 C8H7O2+ 1 135.0441 -0.89
135.0804 C9H11O+ 1 135.0804 -0.05
137.0961 C9H13O+ 1 137.0961 0.06
141.0698 C11H9+ 1 141.0699 -0.38
143.0852 C11H11+ 1 143.0855 -2.1
144.0569 C10H8O+ 1 144.057 -0.32
145.0284 C9H5O2+ 1 145.0284 -0.15
145.0648 C10H9O+ 1 145.0648 0
147.044 C9H7O2+ 1 147.0441 -0.55
147.0804 C10H11O+ 1 147.0804 -0.5
148.0518 C9H8O2+ 1 148.0519 -0.75
149.0239 C8H5O3+ 1 149.0233 3.81
149.0596 C9H9O2+ 1 149.0597 -0.65
149.096 C10H13O+ 1 149.0961 -0.7
157.0648 C11H9O+ 1 157.0648 -0.09
159.0804 C11H11O+ 1 159.0804 -0.28
161.0595 C10H9O2+ 1 161.0597 -1.16
162.0675 C10H10O2+ 1 162.0675 0.07
163.0389 C9H7O3+ 1 163.039 -0.35
163.0753 C10H11O2+ 1 163.0754 -0.59
169.0648 C12H9O+ 1 169.0648 -0.02
172.0517 C11H8O2+ 1 172.0519 -1.2
173.0591 C11H9O2+ 1 173.0597 -3.48
175.0389 C10H7O3+ 1 175.039 -0.42
176.0467 C10H8O3+ 1 176.0468 -0.68
177.0181 C9H5O4+ 1 177.0182 -0.98
177.0547 C10H9O3+ 1 177.0546 0.44
177.0909 C11H13O2+ 1 177.091 -0.73
185.0596 C12H9O2+ 1 185.0597 -0.48
187.0752 C12H11O2+ 1 187.0754 -1.06
189.0544 C11H9O3+ 1 189.0546 -1.01
190.0625 C11H10O3+ 1 190.0624 0.27
191.0332 C10H7O4+ 1 191.0339 -3.37
191.0702 C11H11O3+ 1 191.0703 -0.54
195.0281 C9H7O5+ 1 195.0288 -3.75
200.0466 C12H8O3+ 1 200.0468 -0.82
203.0338 C11H7O4+ 1 203.0339 -0.49
203.0702 C12H11O3+ 1 203.0703 -0.45
204.0416 C11H8O4+ 1 204.0417 -0.34
205.0858 C12H13O3+ 1 205.0859 -0.46
209.0801 C11H13O4+ 1 209.0808 -3.72
215.0701 C13H11O3+ 1 215.0703 -0.81
217.0503 C12H9O4+ 1 217.0495 3.36
218.057 C12H10O4+ 1 218.0574 -1.63
233.0806 C13H13O4+ 1 233.0808 -0.87
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
65.0385 16399.9 38
67.0542 66241.4 154
68.9971 23168 53
69.0335 7794.9 18
77.0386 60416.9 140
79.0179 44062.4 102
79.0542 117020.1 272
81.0699 19287.4 44
83.0128 12775.3 29
83.0493 5728.7 13
91.0542 429041.8 999
93.0334 8241.7 19
93.0698 90334.8 210
95.0492 21234.9 49
95.0855 169359.3 394
103.0541 38080.8 88
104.0625 7743.8 18
105.0335 6865.7 15
105.0698 127479.6 296
106.0779 10516.8 24
107.0127 64390.2 149
107.0491 178699.8 416
107.0855 132205.3 307
109.0647 20840.4 48
109.1012 28059.1 65
115.0542 93635.4 218
116.0619 114121.9 265
117.0698 71495.6 166
119.0491 43129.5 100
119.0855 341922.2 796
120.0571 24340 56
121.0285 7975.4 18
121.0647 63437.2 147
121.1011 16267.5 37
122.0725 19902.6 46
123.0803 56826.6 132
128.062 28555.5 66
129.0698 51760.3 120
131.0492 14716.6 34
131.0854 192584.8 448
132.0569 19050.4 44
133.0646 46935.9 109
134.0363 7542.4 17
134.0725 43107.2 100
135.0439 30937.8 72
135.0804 79979.9 186
137.0961 67074.6 156
141.0698 72600.3 169
143.0852 5438.3 12
144.0569 74224.1 172
145.0284 15797.7 36
145.0648 33327.3 77
147.044 66731.8 155
147.0804 131822 306
148.0518 69110.6 160
149.0239 11519.2 26
149.0596 29887.9 69
149.096 29471.2 68
157.0648 7087.8 16
159.0804 105906.4 246
161.0595 32004.9 74
162.0675 118228.4 275
163.0389 34541.8 80
163.0753 52420.8 122
169.0648 60128.9 140
172.0517 32377.1 75
173.0591 5773.4 13
175.0389 106540.2 248
176.0467 24243.3 56
177.0181 49628.7 115
177.0547 19120.5 44
177.0909 16480.7 38
185.0596 32434 75
187.0752 56863.3 132
189.0544 28966.3 67
190.0625 81978.4 190
191.0332 15072.1 35
191.0702 129754.1 302
195.0281 9576.1 22
200.0466 14323.1 33
203.0338 174595.4 406
203.0702 32116.1 74
204.0416 51378.9 119
205.0858 387454.8 902
209.0801 11074.2 25
215.0701 79019.7 183
217.0503 7832.7 18
218.057 45294.7 105
233.0806 211727 492
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