ACCESSION: MSBNK-NaToxAq-NA001834
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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 11.916 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0913
MS$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$SPLASH: splash10-014l-4900000000-d6a61fae7bf71d1e5c83
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.26
65.0386 C5H5+ 1 65.0386 0.15
67.0176 C4H3O+ 1 67.0178 -3.39
67.0542 C5H7+ 1 67.0542 -0.79
68.9971 C3HO2+ 1 68.9971 0.11
77.0386 C6H5+ 1 77.0386 0.24
78.0464 C6H6+ 1 78.0464 0.27
79.0179 C5H3O+ 1 79.0178 0.32
79.0542 C6H7+ 1 79.0542 -0.08
81.0699 C6H9+ 1 81.0699 0.84
89.0385 C7H5+ 1 89.0386 -0.61
91.0542 C7H7+ 1 91.0542 -0.16
92.062 C7H8+ 1 92.0621 -0.26
93.0336 C6H5O+ 1 93.0335 1.69
93.0699 C7H9+ 1 93.0699 -0.04
94.0409 C6H6O+ 1 94.0413 -3.93
95.0491 C6H7O+ 1 95.0491 -0.21
95.0855 C7H11+ 1 95.0855 -0.46
102.0463 C8H6+ 1 102.0464 -0.77
103.0542 C8H7+ 1 103.0542 -0.02
104.062 C8H8+ 1 104.0621 -0.38
105.0335 C7H5O+ 1 105.0335 0.45
105.0698 C8H9+ 1 105.0699 -0.43
106.0779 C8H10+ 1 106.0777 1.82
107.0127 C6H3O2+ 1 107.0128 -0.52
107.0491 C7H7O+ 1 107.0491 -0.32
107.0855 C8H11+ 1 107.0855 -0.4
109.0648 C7H9O+ 1 109.0648 -0.08
115.0542 C9H7+ 1 115.0542 -0.01
116.062 C9H8+ 1 116.0621 -0.22
117.0699 C9H9+ 1 117.0699 0.04
119.0491 C8H7O+ 1 119.0491 -0.16
119.0855 C9H11+ 1 119.0855 -0.3
120.0569 C8H8O+ 1 120.057 -0.36
121.0285 C7H5O2+ 1 121.0284 0.85
121.0647 C8H9O+ 1 121.0648 -0.36
122.0726 C8H10O+ 1 122.0726 -0.12
123.0804 C8H11O+ 1 123.0804 -0.44
127.0542 C10H7+ 1 127.0542 0.04
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.01
131.049 C9H7O+ 1 131.0491 -1.35
131.0854 C10H11+ 1 131.0855 -0.72
132.0568 C9H8O+ 1 132.057 -1.58
133.0286 C8H5O2+ 1 133.0284 1.7
133.0648 C9H9O+ 1 133.0648 0.03
134.0362 C8H6O2+ 1 134.0362 -0.14
134.0724 C9H10O+ 1 134.0726 -1.45
135.0441 C8H7O2+ 1 135.0441 0.2
135.0804 C9H11O+ 1 135.0804 0.02
141.0698 C11H9+ 1 141.0699 -0.34
144.0569 C10H8O+ 1 144.057 -0.19
145.0287 C9H5O2+ 1 145.0284 1.97
145.0646 C10H9O+ 1 145.0648 -1.04
147.0441 C9H7O2+ 1 147.0441 -0.04
147.0805 C10H11O+ 1 147.0804 0.73
148.0519 C9H8O2+ 1 148.0519 -0.14
149.0598 C9H9O2+ 1 149.0597 0.88
157.0281 C10H5O2+ 1 157.0284 -2
157.0644 C11H9O+ 1 157.0648 -2.35
159.0804 C11H11O+ 1 159.0804 -0.48
161.0598 C10H9O2+ 1 161.0597 0.44
162.0675 C10H10O2+ 1 162.0675 -0.12
169.0645 C12H9O+ 1 169.0648 -1.68
172.0518 C11H8O2+ 1 172.0519 -0.44
175.039 C10H7O3+ 1 175.039 0.33
177.0182 C9H5O4+ 1 177.0182 -0.41
185.0232 C11H5O3+ 1 185.0233 -0.39
185.0599 C12H9O2+ 1 185.0597 0.8
189.0549 C11H9O3+ 1 189.0546 1.71
203.0338 C11H7O4+ 1 203.0339 -0.51
205.0859 C12H13O3+ 1 205.0859 0.11
233.0805 C13H13O4+ 1 233.0808 -1.49
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
51.0228 4703.3 9
65.0386 26327.4 50
67.0176 4079.1 7
67.0542 47137.9 91
68.9971 28031.7 54
77.0386 94209.1 181
78.0464 14332.6 27
79.0179 49905.1 96
79.0542 116423.9 224
81.0699 13419.2 25
89.0385 7026.5 13
91.0542 517131.5 999
92.062 16443.5 31
93.0336 13304.9 25
93.0699 49481 95
94.0409 4879.8 9
95.0491 19531 37
95.0855 56679.1 109
102.0463 9345.9 18
103.0542 50628.1 97
104.062 15206.3 29
105.0335 17697.4 34
105.0698 101076.6 195
106.0779 10391.1 20
107.0127 41833.4 80
107.0491 99970 193
107.0855 50414 97
109.0648 11264.1 21
115.0542 178900.1 345
116.062 161140.2 311
117.0699 52271.7 100
119.0491 73054.6 141
119.0855 125633.7 242
120.0569 39535.5 76
121.0285 7958.3 15
121.0647 21615.3 41
122.0726 11583.2 22
123.0804 11446.9 22
127.0542 3438.1 6
128.0621 50471 97
129.0699 47762.2 92
131.049 18266.5 35
131.0854 65482.4 126
132.0568 22204.4 42
133.0286 4657.3 8
133.0648 57719.6 111
134.0362 7263.2 14
134.0724 26054.5 50
135.0441 21632.7 41
135.0804 14655.2 28
141.0698 46112.7 89
144.0569 63904.6 123
145.0287 11814.9 22
145.0646 19703.1 38
147.0441 72586.8 140
147.0805 13109.7 25
148.0519 45110.9 87
149.0598 9074.7 17
157.0281 4219.2 8
157.0644 5120 9
159.0804 22304 43
161.0598 31380.3 60
162.0675 40683.9 78
169.0645 17723.9 34
172.0518 13692 26
175.039 70993 137
177.0182 5762.6 11
185.0232 24250.5 46
185.0599 6398.1 12
189.0549 11303.4 21
203.0338 77322.4 149
205.0859 40958.5 79
233.0805 7680.4 14
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