ACCESSION: MSBNK-NaToxAq-NA001714
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 100%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100 % (nominal)
AC$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$SPLASH: splash10-00kf-4900000000-91cfb871f76d553a1d4d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -1.72
65.0384 C5H5+ 1 65.0386 -2.27
67.0542 C5H7+ 1 67.0542 -0.6
68.9971 C3HO2+ 1 68.9971 -0.56
77.0386 C6H5+ 1 77.0386 0.08
78.0465 C6H6+ 1 78.0464 0.92
79.0178 C5H3O+ 1 79.0178 -0.09
79.0542 C6H7+ 1 79.0542 -0.3
81.0699 C6H9+ 1 81.0699 0.64
83.0127 C4H3O2+ 1 83.0128 -1.12
89.0385 C7H5+ 1 89.0386 -0.83
91.0542 C7H7+ 1 91.0542 -0.45
92.0619 C7H8+ 1 92.0621 -1.8
93.0335 C6H5O+ 1 93.0335 -0.12
93.0699 C7H9+ 1 93.0699 -0.13
94.0415 C6H6O+ 1 94.0413 1.73
95.0491 C6H7O+ 1 95.0491 -0.77
95.0855 C7H11+ 1 95.0855 -0.13
102.0466 C8H6+ 1 102.0464 2
103.0542 C8H7+ 1 103.0542 -0.54
104.0621 C8H8+ 1 104.0621 0.36
105.0335 C7H5O+ 1 105.0335 0.17
105.0698 C8H9+ 1 105.0699 -0.5
106.0777 C8H10+ 1 106.0777 0.25
107.0127 C6H3O2+ 1 107.0128 -0.07
107.0491 C7H7O+ 1 107.0491 -0.36
107.0855 C8H11+ 1 107.0855 -0.3
109.0647 C7H9O+ 1 109.0648 -0.39
115.0542 C9H7+ 1 115.0542 -0.18
116.062 C9H8+ 1 116.0621 -0.5
117.0699 C9H9+ 1 117.0699 0.03
119.0491 C8H7O+ 1 119.0491 -0.14
119.0855 C9H11+ 1 119.0855 -0.27
120.057 C8H8O+ 1 120.057 0.13
121.0647 C8H9O+ 1 121.0648 -0.43
122.0727 C8H10O+ 1 122.0726 0.33
123.0805 C8H11O+ 1 123.0804 0.14
128.062 C10H8+ 1 128.0621 -0.02
129.0699 C10H9+ 1 129.0699 0.21
130.0779 C10H10+ 1 130.0777 1.15
131.0491 C9H7O+ 1 131.0491 -0.66
131.0855 C10H11+ 1 131.0855 -0.14
132.0569 C9H8O+ 1 132.057 -0.77
133.0647 C9H9O+ 1 133.0648 -0.41
134.0362 C8H6O2+ 1 134.0362 -0.45
134.0726 C9H10O+ 1 134.0726 -0.4
135.044 C8H7O2+ 1 135.0441 -0.44
135.0804 C9H11O+ 1 135.0804 0.06
137.0961 C9H13O+ 1 137.0961 0.06
141.0699 C11H9+ 1 141.0699 0.06
144.057 C10H8O+ 1 144.057 0.12
145.0284 C9H5O2+ 1 145.0284 0.3
145.0647 C10H9O+ 1 145.0648 -0.29
147.044 C9H7O2+ 1 147.0441 -0.29
147.0804 C10H11O+ 1 147.0804 -0.04
148.0519 C9H8O2+ 1 148.0519 -0.17
149.0234 C8H5O3+ 1 149.0233 0.41
149.0593 C9H9O2+ 1 149.0597 -2.52
149.0962 C10H13O+ 1 149.0961 0.6
151.0384 C8H7O3+ 1 151.039 -3.75
157.0651 C11H9O+ 1 157.0648 1.69
159.0805 C11H11O+ 1 159.0804 0.33
161.0597 C10H9O2+ 1 161.0597 0.18
162.0675 C10H10O2+ 1 162.0675 -0.11
163.0391 C9H7O3+ 1 163.039 0.77
169.0651 C12H9O+ 1 169.0648 1.93
172.0517 C11H8O2+ 1 172.0519 -0.89
175.039 C10H7O3+ 1 175.039 0.12
177.0181 C9H5O4+ 1 177.0182 -0.7
185.0234 C11H5O3+ 1 185.0233 0.46
189.0543 C11H9O3+ 1 189.0546 -1.51
190.0625 C11H10O3+ 1 190.0624 0.09
203.0338 C11H7O4+ 1 203.0339 -0.64
204.0417 C11H8O4+ 1 204.0417 0.03
205.0858 C12H13O3+ 1 205.0859 -0.39
233.0801 C13H13O4+ 1 233.0808 -3.34
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
51.0228 5667.4 11
65.0384 14296.6 28
67.0542 49131.8 98
68.9971 18813.4 37
77.0386 76096.3 152
78.0465 13097.4 26
79.0178 43776.1 87
79.0542 113679 227
81.0699 14949 29
83.0127 10717.5 21
89.0385 5048.7 10
91.0542 499512.6 999
92.0619 8091.5 16
93.0335 13483.2 26
93.0699 55788.1 111
94.0415 4284.5 8
95.0491 20358.4 40
95.0855 81027.6 162
102.0466 8389.6 16
103.0542 47300.3 94
104.0621 15983.1 31
105.0335 18417 36
105.0698 93671.7 187
106.0777 6390.2 12
107.0127 40249.8 80
107.0491 116483.6 232
107.0855 60383.4 120
109.0647 16114 32
115.0542 160611.3 321
116.062 154438.9 308
117.0699 60249.3 120
119.0491 66467.7 132
119.0855 156029.7 312
120.057 38091.3 76
121.0647 32199.5 64
122.0727 11758.7 23
123.0805 15779.9 31
128.062 42378.9 84
129.0699 49564.4 99
130.0779 5083.1 10
131.0491 12319.3 24
131.0855 94386.6 188
132.0569 21962 43
133.0647 57136.1 114
134.0362 5614.7 11
134.0726 27629.7 55
135.044 22665.6 45
135.0804 26684.2 53
137.0961 13695.6 27
141.0699 41421.9 82
144.057 64509 129
145.0284 12371.7 24
145.0647 17279.3 34
147.044 69168.5 138
147.0804 22111.2 44
148.0519 49281 98
149.0234 3817.6 7
149.0593 8972.3 17
149.0962 3868.7 7
151.0384 3490.3 6
157.0651 5807.6 11
159.0805 34353.6 68
161.0597 35834.9 71
162.0675 58557.1 117
163.0391 10245.1 20
169.0651 25070.7 50
172.0517 17537.6 35
175.039 69955.5 139
177.0181 15517.5 31
185.0234 20084.5 40
189.0543 13731 27
190.0625 20963.8 41
203.0338 98551.8 197
204.0417 11484.2 22
205.0858 71603.8 143
233.0801 11133.9 22
//
