ACCESSION: MSBNK-NaToxAq-NA001329
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 11.909 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0912
MS$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$SPLASH: splash10-053r-1960000000-255f268c4d178f295405
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -1.67
67.0541 C5H7+ 1 67.0542 -1.51
68.997 C3HO2+ 1 68.9971 -2.2
77.0387 C6H5+ 1 77.0386 1.35
79.0179 C5H3O+ 1 79.0178 1.17
79.0542 C6H7+ 1 79.0542 -0.1
81.0698 C6H9+ 1 81.0699 -0.92
83.0125 C4H3O2+ 1 83.0128 -2.7
91.0542 C7H7+ 1 91.0542 -0.14
93.0699 C7H9+ 1 93.0699 0.32
95.0855 C7H11+ 1 95.0855 -0.2
103.0543 C8H7+ 1 103.0542 0.24
105.0699 C8H9+ 1 105.0699 -0.04
107.0128 C6H3O2+ 1 107.0128 0.57
107.0491 C7H7O+ 1 107.0491 -0.51
107.0855 C8H11+ 1 107.0855 -0.02
109.0647 C7H9O+ 1 109.0648 -0.48
109.1012 C8H13+ 1 109.1012 -0.21
115.0541 C9H7+ 1 115.0542 -1.08
116.0619 C9H8+ 1 116.0621 -1.59
117.0698 C9H9+ 1 117.0699 -0.27
119.0493 C8H7O+ 1 119.0491 1.42
119.0855 C9H11+ 1 119.0855 -0.25
121.0647 C8H9O+ 1 121.0648 -0.6
121.101 C9H13+ 1 121.1012 -1.74
122.0726 C8H10O+ 1 122.0726 -0.33
123.0804 C8H11O+ 1 123.0804 -0.39
128.0619 C10H8+ 1 128.0621 -1.5
129.07 C10H9+ 1 129.0699 0.88
131.0855 C10H11+ 1 131.0855 -0.2
132.057 C9H8O+ 1 132.057 0.32
133.0649 C9H9O+ 1 133.0648 1.01
134.0724 C9H10O+ 1 134.0726 -1.25
135.044 C8H7O2+ 1 135.0441 -0.5
135.0804 C9H11O+ 1 135.0804 -0.11
137.0961 C9H13O+ 1 137.0961 0.01
141.0699 C11H9+ 1 141.0699 -0.08
144.057 C10H8O+ 1 144.057 -0.08
145.0287 C9H5O2+ 1 145.0284 2.11
145.0647 C10H9O+ 1 145.0648 -0.79
147.044 C9H7O2+ 1 147.0441 -0.44
147.0804 C10H11O+ 1 147.0804 -0.08
148.0517 C9H8O2+ 1 148.0519 -1.54
149.0596 C9H9O2+ 1 149.0597 -0.5
149.0961 C10H13O+ 1 149.0961 -0.04
159.0805 C11H11O+ 1 159.0804 0.46
161.06 C10H9O2+ 1 161.0597 1.97
162.0676 C10H10O2+ 1 162.0675 0.18
163.039 C9H7O3+ 1 163.039 0.41
163.0754 C10H11O2+ 1 163.0754 0.45
165.091 C10H13O2+ 1 165.091 0.07
169.0648 C12H9O+ 1 169.0648 0.32
172.0519 C11H8O2+ 1 172.0519 0.01
175.0391 C10H7O3+ 1 175.039 0.68
176.047 C10H8O3+ 1 176.0468 1.37
177.0183 C9H5O4+ 1 177.0182 0.2
177.0548 C10H9O3+ 1 177.0546 1.02
177.0911 C11H13O2+ 1 177.091 0.79
185.0597 C12H9O2+ 1 185.0597 0.04
187.0753 C12H11O2+ 1 187.0754 -0.15
189.0543 C11H9O3+ 1 189.0546 -1.73
190.0625 C11H10O3+ 1 190.0624 0.03
191.0339 C10H7O4+ 1 191.0339 0.23
191.0702 C11H11O3+ 1 191.0703 -0.22
195.0287 C9H7O5+ 1 195.0288 -0.47
200.0468 C12H8O3+ 1 200.0468 -0.21
203.0338 C11H7O4+ 1 203.0339 -0.27
203.0703 C12H11O3+ 1 203.0703 0.36
204.0419 C11H8O4+ 1 204.0417 0.92
205.0859 C12H13O3+ 1 205.0859 -0.25
209.0808 C11H13O4+ 1 209.0808 -0.23
215.0702 C13H11O3+ 1 215.0703 -0.24
218.0574 C12H10O4+ 1 218.0574 0.14
231.0655 C13H11O4+ 1 231.0652 1.19
233.0807 C13H13O4+ 1 233.0808 -0.39
251.0913 C13H15O5+ 1 251.0914 -0.3
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
55.0541 3233.9 5
67.0541 20006.9 34
68.997 7994.2 13
77.0387 11154.2 19
79.0179 8864 15
79.0542 26402 45
81.0698 4724.1 8
83.0125 4431.8 7
91.0542 90717.4 156
93.0699 25572.8 44
95.0855 77625.1 134
103.0543 7315 12
105.0699 35608.2 61
107.0128 17550.1 30
107.0491 54978.5 95
107.0855 43981.1 76
109.0647 8676.6 15
109.1012 19868.9 34
115.0541 8638.3 14
116.0619 16902.1 29
117.0698 20820.6 35
119.0493 10903.7 18
119.0855 196302.1 339
121.0647 21060.3 36
121.101 13015.6 22
122.0726 4301.9 7
123.0804 44106.1 76
128.0619 9864.2 17
129.07 14616.7 25
131.0855 99484.1 172
132.057 5171.6 8
133.0649 3882.1 6
134.0724 5851.8 10
135.044 15181.3 26
135.0804 49290.6 85
137.0961 91494.8 158
141.0699 19199.8 33
144.057 15962.1 27
145.0287 3212.7 5
145.0647 17629.6 30
147.044 10375.3 17
147.0804 164658.5 284
148.0517 9505.8 16
149.0596 13596.9 23
149.0961 24761.7 42
159.0805 60244 104
161.06 6592.4 11
162.0676 37469.6 64
163.039 17343.4 29
163.0754 43409.2 75
165.091 10204.9 17
169.0648 36827.5 63
172.0519 11461.7 19
175.0391 27381.4 47
176.047 8127.1 14
177.0183 34957 60
177.0548 13131.9 22
177.0911 23446.1 40
185.0597 16025.6 27
187.0753 59041 102
189.0543 17744.2 30
190.0625 48736.1 84
191.0339 13652.5 23
191.0702 203442.4 351
195.0287 8826.8 15
200.0468 9234.8 15
203.0338 73962.9 127
203.0703 14250.5 24
204.0419 35519.4 61
205.0859 397189.2 686
209.0808 24019.8 41
215.0702 117043.8 202
218.0574 63061.2 109
231.0655 6549.3 11
233.0807 577774.7 999
251.0913 17571.7 30
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