ACCESSION: MSBNK-NaToxAq-NA001458
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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 11.909 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0912
MS$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$SPLASH: splash10-066u-3910000000-d4582bdb0db7d41532ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0541 C4H7+ 1 55.0542 -2.23
65.0385 C5H5+ 1 65.0386 -0.76
67.0542 C5H7+ 1 67.0542 -0.6
68.997 C3HO2+ 1 68.9971 -1.32
77.0386 C6H5+ 1 77.0386 -0.14
79.0178 C5H3O+ 1 79.0178 0.01
79.0542 C6H7+ 1 79.0542 0
81.0699 C6H9+ 1 81.0699 -0.26
83.0128 C4H3O2+ 1 83.0128 1.07
83.049 C5H7O+ 1 83.0491 -1.88
91.0542 C7H7+ 1 91.0542 -0.23
93.0335 C6H5O+ 1 93.0335 0.42
93.0698 C7H9+ 1 93.0699 -0.5
95.0491 C6H7O+ 1 95.0491 -0.51
95.0855 C7H11+ 1 95.0855 -0.44
103.0542 C8H7+ 1 103.0542 -0.21
105.0698 C8H9+ 1 105.0699 -0.55
107.0127 C6H3O2+ 1 107.0128 -0.14
107.0491 C7H7O+ 1 107.0491 -0.29
107.0855 C8H11+ 1 107.0855 -0.45
109.0647 C7H9O+ 1 109.0648 -1.11
109.1011 C8H13+ 1 109.1012 -0.55
115.0542 C9H7+ 1 115.0542 -0.35
116.062 C9H8+ 1 116.0621 -0.47
117.0699 C9H9+ 1 117.0699 0.25
119.0491 C8H7O+ 1 119.0491 -0.05
119.0855 C9H11+ 1 119.0855 -0.12
120.0569 C8H8O+ 1 120.057 -0.42
121.028 C7H5O2+ 1 121.0284 -3.43
121.0648 C8H9O+ 1 121.0648 -0.03
121.1011 C9H13+ 1 121.1012 -0.42
122.0726 C8H10O+ 1 122.0726 -0.33
123.0805 C8H11O+ 1 123.0804 0.11
128.0619 C10H8+ 1 128.0621 -1.02
129.0698 C10H9+ 1 129.0699 -0.3
131.0488 C9H7O+ 1 131.0491 -2.58
131.0855 C10H11+ 1 131.0855 -0.2
132.057 C9H8O+ 1 132.057 0.09
133.0648 C9H9O+ 1 133.0648 0.21
134.0725 C9H10O+ 1 134.0726 -0.91
135.0439 C8H7O2+ 1 135.0441 -1.07
135.0804 C9H11O+ 1 135.0804 -0.11
137.0961 C9H13O+ 1 137.0961 0.12
141.0699 C11H9+ 1 141.0699 0.24
144.057 C10H8O+ 1 144.057 0.03
145.0285 C9H5O2+ 1 145.0284 0.53
145.0649 C10H9O+ 1 145.0648 0.79
147.0441 C9H7O2+ 1 147.0441 0.08
147.0805 C10H11O+ 1 147.0804 0.12
148.0519 C9H8O2+ 1 148.0519 -0.1
149.0232 C8H5O3+ 1 149.0233 -0.54
149.0597 C9H9O2+ 1 149.0597 -0.29
149.0963 C10H13O+ 1 149.0961 1.7
157.065 C11H9O+ 1 157.0648 1.49
159.0805 C11H11O+ 1 159.0804 0.17
161.0598 C10H9O2+ 1 161.0597 0.45
162.0677 C10H10O2+ 1 162.0675 1.02
163.039 C9H7O3+ 1 163.039 0.32
163.0754 C10H11O2+ 1 163.0754 0.08
165.0912 C10H13O2+ 1 165.091 1.45
169.0649 C12H9O+ 1 169.0648 0.68
172.0519 C11H8O2+ 1 172.0519 -0.17
173.0603 C11H9O2+ 1 173.0597 3.72
175.0391 C10H7O3+ 1 175.039 0.51
176.0467 C10H8O3+ 1 176.0468 -0.54
177.0181 C9H5O4+ 1 177.0182 -0.66
177.0548 C10H9O3+ 1 177.0546 1.02
185.0596 C12H9O2+ 1 185.0597 -0.46
187.0756 C12H11O2+ 1 187.0754 1.08
189.0548 C11H9O3+ 1 189.0546 1.09
190.0625 C11H10O3+ 1 190.0624 0.27
191.0703 C11H11O3+ 1 191.0703 0.1
195.0287 C9H7O5+ 1 195.0288 -0.39
200.0473 C12H8O3+ 1 200.0468 2.76
203.0338 C11H7O4+ 1 203.0339 -0.57
203.0707 C12H11O3+ 1 203.0703 2.24
204.0417 C11H8O4+ 1 204.0417 0.02
205.0859 C12H13O3+ 1 205.0859 -0.33
209.0809 C11H13O4+ 1 209.0808 0.21
215.0703 C13H11O3+ 1 215.0703 0.05
218.0573 C12H10O4+ 1 218.0574 -0.28
233.0807 C13H13O4+ 1 233.0808 -0.39
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
55.0541 3871.4 12
65.0385 9018.7 30
67.0542 36086.5 120
68.997 17366.4 58
77.0386 45543.1 152
79.0178 25135.4 84
79.0542 67422.7 225
81.0699 14440 48
83.0128 6768.2 22
83.049 4341.3 14
91.0542 298152.8 999
93.0335 4651.9 15
93.0698 43935.7 147
95.0491 13069.6 43
95.0855 82432.8 276
103.0542 26654.5 89
105.0698 71992.5 241
107.0127 42027.8 140
107.0491 86734.4 290
107.0855 64120.2 214
109.0647 10942.2 36
109.1011 14970.2 50
115.0542 79828.8 267
116.062 94798.8 317
117.0699 47632.1 159
119.0491 36093.1 120
119.0855 174177.8 583
120.0569 16480.8 55
121.028 5623.5 18
121.0648 26285.1 88
121.1011 8442.9 28
122.0726 11036.6 36
123.0805 25422.7 85
128.0619 22899.5 76
129.0698 37711.2 126
131.0488 9137.4 30
131.0855 102729.2 344
132.057 14510.7 48
133.0648 28533.7 95
134.0725 19036.9 63
135.0439 19347.5 64
135.0804 39267.2 131
137.0961 29937.6 100
141.0699 44176.8 148
144.057 49655.3 166
145.0285 10073.4 33
145.0649 21838.9 73
147.0441 38522.1 129
147.0805 55759.6 186
148.0519 38443.9 128
149.0232 5426.5 18
149.0597 15235.5 51
149.0963 10976 36
157.065 4654.7 15
159.0805 47827.1 160
161.0598 26033.8 87
162.0677 64824.7 217
163.039 17904.8 59
163.0754 20688.2 69
165.0912 2915.3 9
169.0649 27781 93
172.0519 21232.5 71
173.0603 3847.2 12
175.0391 61967.1 207
176.0467 16320.1 54
177.0181 22229 74
177.0548 7968.9 26
185.0596 15657.4 52
187.0756 22636.1 75
189.0548 15555 52
190.0625 38402.8 128
191.0703 42223.7 141
195.0287 6596.7 22
200.0473 6220.5 20
203.0338 99742.2 334
203.0707 10271.6 34
204.0417 19415 65
205.0859 149391.1 500
209.0809 5430.3 18
215.0703 28902 96
218.0573 14372.4 48
233.0807 50222.9 168
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