ACCESSION: MSBNK-NaToxAq-NA001716
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 110%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110 % (nominal)
AC$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$SPLASH: splash10-00kf-5900000000-62f5d24d387357dd9ddd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.62
67.018 C4H3O+ 1 67.0178 2.26
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 -0.09
79.0542 C6H7+ 1 79.0542 -0.01
81.0698 C6H9+ 1 81.0699 -0.39
83.0125 C4H3O2+ 1 83.0128 -2.86
89.0386 C7H5+ 1 89.0386 0.62
91.0542 C7H7+ 1 91.0542 -0.2
92.062 C7H8+ 1 92.0621 -0.31
93.0335 C6H5O+ 1 93.0335 0.21
93.0698 C7H9+ 1 93.0699 -0.38
94.0412 C6H6O+ 1 94.0413 -0.71
95.0491 C6H7O+ 1 95.0491 -0.28
95.0855 C7H11+ 1 95.0855 0.19
101.0389 C8H5+ 1 101.0386 2.84
102.0464 C8H6+ 1 102.0464 -0.17
103.0542 C8H7+ 1 103.0542 -0.24
104.062 C8H8+ 1 104.0621 -0.59
105.0335 C7H5O+ 1 105.0335 0.02
105.0698 C8H9+ 1 105.0699 -0.42
106.0417 C7H6O+ 1 106.0413 3.42
106.0775 C8H10+ 1 106.0777 -1.55
107.0128 C6H3O2+ 1 107.0128 0.21
107.0491 C7H7O+ 1 107.0491 -0.44
107.0856 C8H11+ 1 107.0855 0.62
109.0646 C7H9O+ 1 109.0648 -1.44
115.0542 C9H7+ 1 115.0542 -0.11
116.062 C9H8+ 1 116.0621 -0.31
117.0699 C9H9+ 1 117.0699 -0.17
119.0491 C8H7O+ 1 119.0491 -0.2
119.0855 C9H11+ 1 119.0855 -0.02
120.0569 C8H8O+ 1 120.057 -0.26
121.0648 C8H9O+ 1 121.0648 0.07
122.0725 C8H10O+ 1 122.0726 -1.3
123.0804 C8H11O+ 1 123.0804 -0.36
128.062 C10H8+ 1 128.0621 -0.38
129.0337 C9H5O+ 1 129.0335 1.46
129.0698 C10H9+ 1 129.0699 -0.74
130.0781 C10H10+ 1 130.0777 2.91
131.0492 C9H7O+ 1 131.0491 0.51
131.0855 C10H11+ 1 131.0855 -0.03
132.057 C9H8O+ 1 132.057 0.5
133.0279 C8H5O2+ 1 133.0284 -3.67
133.0648 C9H9O+ 1 133.0648 -0.07
134.036 C8H6O2+ 1 134.0362 -2.04
134.0726 C9H10O+ 1 134.0726 -0.17
135.044 C8H7O2+ 1 135.0441 -0.22
135.0804 C9H11O+ 1 135.0804 -0.28
137.0964 C9H13O+ 1 137.0961 1.95
141.0698 C11H9+ 1 141.0699 -0.27
144.057 C10H8O+ 1 144.057 0.44
145.0284 C9H5O2+ 1 145.0284 -0.34
145.0647 C10H9O+ 1 145.0648 -0.5
147.0441 C9H7O2+ 1 147.0441 0.02
147.0804 C10H11O+ 1 147.0804 -0.35
148.0519 C9H8O2+ 1 148.0519 0.14
149.0232 C8H5O3+ 1 149.0233 -0.72
149.0597 C9H9O2+ 1 149.0597 0.04
149.0961 C10H13O+ 1 149.0961 0.09
151.0386 C8H7O3+ 1 151.039 -2.43
157.0279 C10H5O2+ 1 157.0284 -3.02
157.0654 C11H9O+ 1 157.0648 3.83
159.0806 C11H11O+ 1 159.0804 0.81
161.0599 C10H9O2+ 1 161.0597 1.03
162.0677 C10H10O2+ 1 162.0675 0.93
163.0389 C9H7O3+ 1 163.039 -0.63
169.0649 C12H9O+ 1 169.0648 0.48
172.0522 C11H8O2+ 1 172.0519 1.59
175.039 C10H7O3+ 1 175.039 0.38
177.0177 C9H5O4+ 1 177.0182 -2.94
185.0232 C11H5O3+ 1 185.0233 -0.69
189.055 C11H9O3+ 1 189.0546 1.8
190.0622 C11H10O3+ 1 190.0624 -1.19
203.0338 C11H7O4+ 1 203.0339 -0.64
204.041 C11H8O4+ 1 204.0417 -3.71
205.0857 C12H13O3+ 1 205.0859 -0.91
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
65.0385 29680.9 55
67.018 4555.9 8
67.0542 42087 78
68.9971 22519.4 41
77.0386 111463.5 207
78.0464 15591.9 28
79.0178 56603.6 105
79.0542 106570.2 198
81.0698 11546.4 21
83.0125 3946.9 7
89.0386 11946.9 22
91.0542 537344.4 999
92.062 12538.8 23
93.0335 6629 12
93.0698 41246.4 76
94.0412 7309.6 13
95.0491 20039.4 37
95.0855 48000.7 89
101.0389 4774.9 8
102.0464 13218.1 24
103.0542 58491.8 108
104.062 15745.2 29
105.0335 18065 33
105.0698 101582.4 188
106.0417 6052.2 11
106.0775 8533.6 15
107.0128 28639.4 53
107.0491 88054.2 163
107.0856 40401.5 75
109.0646 9830.6 18
115.0542 205141.9 381
116.062 154929.7 288
117.0699 45393.2 84
119.0491 81992.7 152
119.0855 89875.1 167
120.0569 28150.7 52
121.0648 22147.9 41
122.0725 9909.5 18
123.0804 7817.1 14
128.062 48394.4 89
129.0337 5773.5 10
129.0698 34433.9 64
130.0781 4562.2 8
131.0492 16865.4 31
131.0855 49221.6 91
132.057 20112.8 37
133.0279 3434.5 6
133.0648 58223.4 108
134.036 6254 11
134.0726 14092.2 26
135.044 14611.4 27
135.0804 10116.5 18
137.0964 4227.3 7
141.0698 33805.2 62
144.057 58392 108
145.0284 5957.2 11
145.0647 20266.8 37
147.0441 81994.2 152
147.0804 7255.8 13
148.0519 40986.8 76
149.0232 5465.4 10
149.0597 6135.5 11
149.0961 5472.8 10
151.0386 6072.8 11
157.0279 3805.6 7
157.0654 5647.7 10
159.0806 17653.6 32
161.0599 37809.8 70
162.0677 32230.3 59
163.0389 3711.8 6
169.0649 11592.2 21
172.0522 12184.3 22
175.039 56781.3 105
177.0177 5340.6 9
185.0232 30311.9 56
189.055 10642.1 19
190.0622 6396.9 11
203.0338 45627.9 84
204.041 5495.3 10
205.0857 23834.8 44
//
