ACCESSION: MSBNK-NaToxAq-NA001593
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95 % (nominal)
AC$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$SPLASH: splash10-066u-3910000000-66257308d720e1c08b43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.17
67.0542 C5H7+ 1 67.0542 -0.85
68.9971 C3HO2+ 1 68.9971 -0.03
69.0335 C4H5O+ 1 69.0335 -0.38
77.0386 C6H5+ 1 77.0386 0.04
79.0178 C5H3O+ 1 79.0178 -0.41
79.0542 C6H7+ 1 79.0542 -0.04
81.07 C6H9+ 1 81.0699 1.56
83.0127 C4H3O2+ 1 83.0128 -0.22
91.0542 C7H7+ 1 91.0542 -0.35
93.0335 C6H5O+ 1 93.0335 -0.02
93.0698 C7H9+ 1 93.0699 -0.36
95.0491 C6H7O+ 1 95.0491 -0.48
95.0855 C7H11+ 1 95.0855 -0.01
103.0542 C8H7+ 1 103.0542 -0.63
104.0619 C8H8+ 1 104.0621 -1.13
105.0335 C7H5O+ 1 105.0335 -0.09
105.0698 C8H9+ 1 105.0699 -0.32
106.0778 C8H10+ 1 106.0777 0.7
107.0127 C6H3O2+ 1 107.0128 -0.14
107.0491 C7H7O+ 1 107.0491 -0.43
107.0855 C8H11+ 1 107.0855 -0.09
109.0648 C7H9O+ 1 109.0648 0.21
109.1012 C8H13+ 1 109.1012 -0.15
115.0542 C9H7+ 1 115.0542 -0.37
116.062 C9H8+ 1 116.0621 -0.44
117.0699 C9H9+ 1 117.0699 -0.12
119.0491 C8H7O+ 1 119.0491 -0.11
119.0855 C9H11+ 1 119.0855 -0.31
120.057 C8H8O+ 1 120.057 -0.04
121.0287 C7H5O2+ 1 121.0284 2.36
121.0647 C8H9O+ 1 121.0648 -0.8
121.1011 C9H13+ 1 121.1012 -0.81
122.0723 C8H10O+ 1 122.0726 -2.86
123.0804 C8H11O+ 1 123.0804 -0.67
128.062 C10H8+ 1 128.0621 -0.36
129.0698 C10H9+ 1 129.0699 -0.71
131.049 C9H7O+ 1 131.0491 -1.22
131.0855 C10H11+ 1 131.0855 -0.47
132.0569 C9H8O+ 1 132.057 -0.52
133.0648 C9H9O+ 1 133.0648 0.29
134.0356 C8H6O2+ 1 134.0362 -4.88
134.0725 C9H10O+ 1 134.0726 -0.62
135.044 C8H7O2+ 1 135.0441 -0.44
135.0804 C9H11O+ 1 135.0804 -0.39
137.096 C9H13O+ 1 137.0961 -0.72
141.0698 C11H9+ 1 141.0699 -0.28
144.0569 C10H8O+ 1 144.057 -0.43
145.0287 C9H5O2+ 1 145.0284 1.85
145.0648 C10H9O+ 1 145.0648 -0.21
147.044 C9H7O2+ 1 147.0441 -0.55
147.0804 C10H11O+ 1 147.0804 -0.3
148.0518 C9H8O2+ 1 148.0519 -0.34
149.0235 C8H5O3+ 1 149.0233 1.05
149.0596 C9H9O2+ 1 149.0597 -0.75
149.096 C10H13O+ 1 149.0961 -0.4
157.0644 C11H9O+ 1 157.0648 -2.62
159.0804 C11H11O+ 1 159.0804 -0.18
161.0597 C10H9O2+ 1 161.0597 0.07
162.0675 C10H10O2+ 1 162.0675 -0.02
163.0389 C9H7O3+ 1 163.039 -0.16
163.0754 C10H11O2+ 1 163.0754 0.07
169.0648 C12H9O+ 1 169.0648 0.25
172.0518 C11H8O2+ 1 172.0519 -0.49
175.039 C10H7O3+ 1 175.039 -0.07
176.0469 C10H8O3+ 1 176.0468 0.62
177.0182 C9H5O4+ 1 177.0182 -0.11
177.0539 C10H9O3+ 1 177.0546 -3.87
185.0599 C12H9O2+ 1 185.0597 1
187.0754 C12H11O2+ 1 187.0754 0.25
189.0549 C11H9O3+ 1 189.0546 1.73
190.0626 C11H10O3+ 1 190.0624 0.99
191.0701 C11H11O3+ 1 191.0703 -0.86
200.0459 C12H8O3+ 1 200.0468 -4.56
203.0338 C11H7O4+ 1 203.0339 -0.34
203.0703 C12H11O3+ 1 203.0703 -0.08
204.0414 C11H8O4+ 1 204.0417 -1.46
205.0859 C12H13O3+ 1 205.0859 -0.31
215.07 C13H11O3+ 1 215.0703 -1.31
217.049 C12H9O4+ 1 217.0495 -2.54
218.0571 C12H10O4+ 1 218.0574 -1.35
233.0806 C13H13O4+ 1 233.0808 -1
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
65.0386 23677 36
67.0542 71714 111
68.9971 30815.7 47
69.0335 9191 14
77.0386 100121.4 155
79.0178 54059.2 84
79.0542 141238 219
81.07 14530.8 22
83.0127 11336.2 17
91.0542 641455.7 999
93.0335 10940.7 17
93.0698 90214.4 140
95.0491 24727.2 38
95.0855 145788.2 227
103.0542 67528.3 105
104.0619 18013.8 28
105.0335 19469.6 30
105.0698 149438.6 232
106.0778 12156.7 18
107.0127 66535.1 103
107.0491 160528.4 250
107.0855 116212.8 180
109.0648 23501.4 36
109.1012 19623 30
115.0542 179327.5 279
116.062 196538.7 306
117.0699 84224.9 131
119.0491 78609.1 122
119.0855 286379.2 446
120.057 32816.4 51
121.0287 8749.4 13
121.0647 41969 65
121.1011 13156 20
122.0723 17924.5 27
123.0804 28255.7 44
128.062 53155.7 82
129.0698 63589.9 99
131.049 21883 34
131.0855 165414.1 257
132.0569 27730.7 43
133.0648 64802.6 100
134.0356 6414.1 9
134.0725 40128.3 62
135.044 39047.4 60
135.0804 55012.2 85
137.096 31759.6 49
141.0698 81932.5 127
144.0569 102994.3 160
145.0287 20680.1 32
145.0648 37688.5 58
147.044 100995 157
147.0804 62530.6 97
148.0518 88092.5 137
149.0235 8285 12
149.0596 19440.9 30
149.096 13902.7 21
157.0644 12975.3 20
159.0804 61381 95
161.0597 42405.7 66
162.0675 112277.2 174
163.0389 23855.8 37
163.0754 25600.7 39
169.0648 45652.8 71
172.0518 31983.4 49
175.039 109739.2 170
176.0469 19332.4 30
177.0182 36234.9 56
177.0539 11301.5 17
185.0599 17870.8 27
187.0754 21840 34
189.0549 23713.9 36
190.0626 53951.3 84
191.0701 50408.9 78
200.0459 5700.4 8
203.0338 151473.6 235
203.0703 13939.1 21
204.0414 19365.6 30
205.0859 175502.7 273
215.07 23489.5 36
217.049 7284.1 11
218.0571 11632 18
233.0806 43669.8 68
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