ACCESSION: MSBNK-NaToxAq-NA001456
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0apm-2930000000-b450c818a2215be06993
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 C5H5+ 1 65.0386 -3.11
67.0541 C5H7+ 1 67.0542 -1.62
68.9971 C3HO2+ 1 68.9971 0.23
77.0386 C6H5+ 1 77.0386 -0.34
79.0178 C5H3O+ 1 79.0178 0.01
79.0542 C6H7+ 1 79.0542 -0.19
81.0698 C6H9+ 1 81.0699 -1.39
83.0128 C4H3O2+ 1 83.0128 0.06
83.0495 C5H7O+ 1 83.0491 4.91
91.0542 C7H7+ 1 91.0542 -0.73
93.0334 C6H5O+ 1 93.0335 -0.73
93.0698 C7H9+ 1 93.0699 -0.5
95.0493 C6H7O+ 1 95.0491 1.18
95.0855 C7H11+ 1 95.0855 -0.68
103.0541 C8H7+ 1 103.0542 -1.47
105.0698 C8H9+ 1 105.0699 -0.76
107.0127 C6H3O2+ 1 107.0128 -0.78
107.0491 C7H7O+ 1 107.0491 -0.79
107.0854 C8H11+ 1 107.0855 -0.95
109.0647 C7H9O+ 1 109.0648 -0.69
109.101 C8H13+ 1 109.1012 -1.53
115.0542 C9H7+ 1 115.0542 -0.55
116.062 C9H8+ 1 116.0621 -0.87
117.0698 C9H9+ 1 117.0699 -0.72
119.0491 C8H7O+ 1 119.0491 -0.75
119.0855 C9H11+ 1 119.0855 -0.63
120.0568 C8H8O+ 1 120.057 -1.11
121.0284 C7H5O2+ 1 121.0284 0.29
121.0647 C8H9O+ 1 121.0648 -1.1
121.1012 C9H13+ 1 121.1012 0.4
122.0726 C8H10O+ 1 122.0726 -0.15
123.0803 C8H11O+ 1 123.0804 -1.01
128.0619 C10H8+ 1 128.0621 -0.9
129.0697 C10H9+ 1 129.0699 -1.13
131.0491 C9H7O+ 1 131.0491 -0.6
131.0855 C10H11+ 1 131.0855 -0.55
132.0568 C9H8O+ 1 132.057 -1.41
133.0647 C9H9O+ 1 133.0648 -0.71
134.0727 C9H10O+ 1 134.0726 0.34
135.044 C8H7O2+ 1 135.0441 -0.28
135.0804 C9H11O+ 1 135.0804 -0.57
137.096 C9H13O+ 1 137.0961 -0.55
141.0698 C11H9+ 1 141.0699 -0.3
144.0569 C10H8O+ 1 144.057 -0.71
145.0283 C9H5O2+ 1 145.0284 -0.41
145.0648 C10H9O+ 1 145.0648 0.16
147.0439 C9H7O2+ 1 147.0441 -0.75
147.0804 C10H11O+ 1 147.0804 -0.29
148.0519 C9H8O2+ 1 148.0519 0.21
149.023 C8H5O3+ 1 149.0233 -1.87
149.0596 C9H9O2+ 1 149.0597 -0.4
149.0961 C10H13O+ 1 149.0961 -0.25
157.0644 C11H9O+ 1 157.0648 -2.59
159.0805 C11H11O+ 1 159.0804 0.07
161.0596 C10H9O2+ 1 161.0597 -0.68
162.0676 C10H10O2+ 1 162.0675 0.46
163.039 C9H7O3+ 1 163.039 0.13
163.0754 C10H11O2+ 1 163.0754 0.17
165.0913 C10H13O2+ 1 165.091 1.54
169.0647 C12H9O+ 1 169.0648 -0.76
172.0518 C11H8O2+ 1 172.0519 -0.26
173.0592 C11H9O2+ 1 173.0597 -3.07
175.039 C10H7O3+ 1 175.039 0.07
176.0468 C10H8O3+ 1 176.0468 0.07
177.0181 C9H5O4+ 1 177.0182 -0.57
177.0545 C10H9O3+ 1 177.0546 -0.62
177.091 C11H13O2+ 1 177.091 -0.24
185.0597 C12H9O2+ 1 185.0597 -0.21
187.0754 C12H11O2+ 1 187.0754 0.02
189.0545 C11H9O3+ 1 189.0546 -0.84
190.0625 C11H10O3+ 1 190.0624 0.03
191.0336 C10H7O4+ 1 191.0339 -1.69
191.0702 C11H11O3+ 1 191.0703 -0.54
195.0286 C9H7O5+ 1 195.0288 -1.02
200.0466 C12H8O3+ 1 200.0468 -1.2
203.0338 C11H7O4+ 1 203.0339 -0.65
203.07 C12H11O3+ 1 203.0703 -1.36
204.0416 C11H8O4+ 1 204.0417 -0.43
205.0858 C12H13O3+ 1 205.0859 -0.62
209.0805 C11H13O4+ 1 209.0808 -1.54
215.0702 C13H11O3+ 1 215.0703 -0.31
218.0573 C12H10O4+ 1 218.0574 -0.35
231.0653 C13H11O4+ 1 231.0652 0.34
233.0806 C13H13O4+ 1 233.0808 -0.91
251.0902 C13H15O5+ 1 251.0914 -4.67
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
65.0384 4315.1 16
67.0541 28922.2 111
68.9971 10398.4 40
77.0386 21216.1 81
79.0178 15136.7 58
79.0542 44812.5 172
81.0698 6857.4 26
83.0128 5239.3 20
83.0495 3594 13
91.0542 199898.1 770
93.0334 3268.8 12
93.0698 43312.7 167
95.0493 9925.6 38
95.0855 97357.8 375
103.0541 14004.5 54
105.0698 58229 224
107.0127 28466.8 109
107.0491 94246.7 363
107.0854 67635.9 260
109.0647 11609.5 44
109.101 16509.4 63
115.0542 34317.8 132
116.062 44039.1 169
117.0698 34848.2 134
119.0491 17861 68
119.0855 202735.4 781
120.0568 8088.4 31
121.0284 3295.5 12
121.0647 26240.8 101
121.1012 9795.5 37
122.0726 8934.4 34
123.0803 36581.1 141
128.0619 16790.8 64
129.0697 23901.2 92
131.0491 7561.6 29
131.0855 115451.7 445
132.0568 7532.4 29
133.0647 14147.9 54
134.0727 13688.8 52
135.044 20069 77
135.0804 50047.4 193
137.096 60503.8 233
141.0698 33798.4 130
144.0569 39578.8 152
145.0283 7535.1 29
145.0648 17713.8 68
147.0439 25105.9 96
147.0804 105772.3 407
148.0519 23616 91
149.023 5464.1 21
149.0596 16402 63
149.0961 20712.1 79
157.0644 4077.5 15
159.0805 62136.5 239
161.0596 15657.6 60
162.0676 64924.2 250
163.039 21047.9 81
163.0754 32476 125
165.0913 3544.5 13
169.0647 38491.2 148
172.0518 19694.5 75
173.0592 3919.3 15
175.039 44291 170
176.0468 12157.1 46
177.0181 35889.5 138
177.0545 10637.4 41
177.091 14954.8 57
185.0597 13099 50
187.0754 41383.1 159
189.0545 18176.1 70
190.0625 45616 175
191.0336 9376.8 36
191.0702 106738.5 411
195.0286 8761.2 33
200.0466 7498.5 28
203.0338 99899 385
203.07 15660.1 60
204.0416 33167 127
205.0858 259028.6 999
209.0805 12241 47
215.0702 64066.4 247
218.0573 33919.4 130
231.0653 3309 12
233.0806 206416.8 796
251.0902 5948.6 22
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