ACCESSION: MSBNK-NaToxAq-NA001759
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 120%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$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 11.904 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0911
MS$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$SPLASH: splash10-00kf-6900000000-a7ef6d602e3154aca807
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -3.14
65.0385 C5H5+ 1 65.0386 -0.86
67.0178 C4H3O+ 1 67.0178 -0.92
67.0542 C5H7+ 1 67.0542 -0.82
68.9971 C3HO2+ 1 68.9971 -0.67
77.0386 C6H5+ 1 77.0386 0.08
78.0464 C6H6+ 1 78.0464 0.23
79.0178 C5H3O+ 1 79.0178 0.01
79.0542 C6H7+ 1 79.0542 -0.2
81.0699 C6H9+ 1 81.0699 0.74
83.0128 C4H3O2+ 1 83.0128 0.72
89.0385 C7H5+ 1 89.0386 -0.49
91.0542 C7H7+ 1 91.0542 -0.45
92.0619 C7H8+ 1 92.0621 -1.47
93.0335 C6H5O+ 1 93.0335 -0.04
93.0698 C7H9+ 1 93.0699 -0.3
94.0413 C6H6O+ 1 94.0413 0.18
95.0491 C6H7O+ 1 95.0491 -0.36
95.0855 C7H11+ 1 95.0855 -0.05
101.0387 C8H5+ 1 101.0386 1.03
102.0463 C8H6+ 1 102.0464 -0.62
103.0542 C8H7+ 1 103.0542 -0.32
104.062 C8H8+ 1 104.0621 -0.23
105.0334 C7H5O+ 1 105.0335 -0.42
105.0698 C8H9+ 1 105.0699 -0.64
106.0415 C7H6O+ 1 106.0413 1.7
107.0127 C6H3O2+ 1 107.0128 -0.28
107.0491 C7H7O+ 1 107.0491 -0.29
107.0854 C8H11+ 1 107.0855 -1.44
109.0651 C7H9O+ 1 109.0648 2.96
115.0542 C9H7+ 1 115.0542 -0.38
116.062 C9H8+ 1 116.0621 -0.57
117.0699 C9H9+ 1 117.0699 0.42
119.0491 C8H7O+ 1 119.0491 -0.27
119.0855 C9H11+ 1 119.0855 -0.53
120.0569 C8H8O+ 1 120.057 -0.19
121.0647 C8H9O+ 1 121.0648 -0.56
122.0725 C8H10O+ 1 122.0726 -1.05
123.0805 C8H11O+ 1 123.0804 0.2
128.062 C10H8+ 1 128.0621 -0.02
129.0334 C9H5O+ 1 129.0335 -0.44
129.0698 C10H9+ 1 129.0699 -0.62
131.0491 C9H7O+ 1 131.0491 -0.43
131.0856 C10H11+ 1 131.0855 0.32
132.0568 C9H8O+ 1 132.057 -1
133.0285 C8H5O2+ 1 133.0284 0.69
133.0648 C9H9O+ 1 133.0648 0.05
134.0363 C8H6O2+ 1 134.0362 0.8
134.0725 C9H10O+ 1 134.0726 -1.2
135.044 C8H7O2+ 1 135.0441 -0.55
135.0806 C9H11O+ 1 135.0804 1.53
141.0697 C11H9+ 1 141.0699 -0.91
144.0569 C10H8O+ 1 144.057 -0.62
145.0286 C9H5O2+ 1 145.0284 1.14
145.0646 C10H9O+ 1 145.0648 -1.03
147.0441 C9H7O2+ 1 147.0441 0.12
148.0519 C9H8O2+ 1 148.0519 -0.17
157.0286 C10H5O2+ 1 157.0284 1.45
159.0802 C11H11O+ 1 159.0804 -1.59
161.0597 C10H9O2+ 1 161.0597 -0.29
162.0674 C10H10O2+ 1 162.0675 -0.67
169.0656 C12H9O+ 1 169.0648 4.54
172.0519 C11H8O2+ 1 172.0519 0.17
175.039 C10H7O3+ 1 175.039 0.3
185.0232 C11H5O3+ 1 185.0233 -0.77
189.0546 C11H9O3+ 1 189.0546 -0.22
203.0338 C11H7O4+ 1 203.0339 -0.56
205.0857 C12H13O3+ 1 205.0859 -1.06
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
51.0228 4190.3 7
65.0385 28195.9 53
67.0178 5175.2 9
67.0542 35289.4 66
68.9971 22556.2 42
77.0386 128206.4 241
78.0464 17916.2 33
79.0178 44643.6 84
79.0542 88833.1 167
81.0699 6478.5 12
83.0128 4256 8
89.0385 11521.6 21
91.0542 530073.4 999
92.0619 12939.8 24
93.0335 7989.6 15
93.0698 32537 61
94.0413 6200.6 11
95.0491 23818.8 44
95.0855 22321 42
101.0387 9983 18
102.0463 13374.2 25
103.0542 56925.5 107
104.062 20975 39
105.0334 21401.4 40
105.0698 86405.7 162
106.0415 5166.8 9
107.0127 18246.6 34
107.0491 64544.9 121
107.0854 19371.2 36
109.0651 4004.7 7
115.0542 243896.1 459
116.062 125949.2 237
117.0699 31161.2 58
119.0491 75938.3 143
119.0855 41323.4 77
120.0569 26814.4 50
121.0647 11670.1 21
122.0725 6249.9 11
123.0805 4699.6 8
128.062 45197.1 85
129.0334 12430.6 23
129.0698 31982.3 60
131.0491 18665.4 35
131.0856 16299.2 30
132.0568 15380.1 28
133.0285 5709.1 10
133.0648 47824 90
134.0363 4618.6 8
134.0725 6794.6 12
135.044 6545.2 12
135.0806 3814.9 7
141.0697 19069.9 35
144.0569 32623.8 61
145.0286 3424.5 6
145.0646 16155.1 30
147.0441 58170.6 109
148.0519 22254 41
157.0286 3301.6 6
159.0802 3364.9 6
161.0597 24760.4 46
162.0674 10947.9 20
169.0656 2919.2 5
172.0519 4463.2 8
175.039 37915.6 71
185.0232 24865.2 46
189.0546 3620.2 6
203.0338 23912.2 45
205.0857 6088.9 11
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