ACCESSION: MSBNK-NaToxAq-NA001836
RECORD_TITLE: Citrinin; LC-ESI-ITFT; MS2; CE: 115%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 115 % (nominal)
AC$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 11.916 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.0913
MS$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$SPLASH: splash10-00kf-6900000000-4e518211c859234a8739
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.89
65.0385 C5H5+ 1 65.0386 -0.67
67.0181 C4H3O+ 1 67.0178 3.78
67.0542 C5H7+ 1 67.0542 -0.56
68.997 C3HO2+ 1 68.9971 -1.11
69.0335 C4H5O+ 1 69.0335 -0.35
75.0231 C6H3+ 1 75.0229 2.78
77.0386 C6H5+ 1 77.0386 0.04
78.0464 C6H6+ 1 78.0464 0.47
79.0178 C5H3O+ 1 79.0178 -0.65
79.0542 C6H7+ 1 79.0542 -0.18
81.0698 C6H9+ 1 81.0699 -0.39
89.0386 C7H5+ 1 89.0386 -0.01
91.0542 C7H7+ 1 91.0542 -0.41
92.0621 C7H8+ 1 92.0621 0.65
93.0332 C6H5O+ 1 93.0335 -3.48
93.0699 C7H9+ 1 93.0699 -0.21
94.0413 C6H6O+ 1 94.0413 -0.2
95.0491 C6H7O+ 1 95.0491 -0.69
95.0856 C7H11+ 1 95.0855 0.35
101.0386 C8H5+ 1 101.0386 0.57
102.0464 C8H6+ 1 102.0464 0.42
103.0542 C8H7+ 1 103.0542 -0.17
104.062 C8H8+ 1 104.0621 -0.23
105.0335 C7H5O+ 1 105.0335 -0.28
105.0698 C8H9+ 1 105.0699 -0.43
106.0413 C7H6O+ 1 106.0413 0.24
107.0128 C6H3O2+ 1 107.0128 0.69
107.0491 C7H7O+ 1 107.0491 -0.17
107.0855 C8H11+ 1 107.0855 -0.18
109.0648 C7H9O+ 1 109.0648 0.06
115.0542 C9H7+ 1 115.0542 -0.21
116.062 C9H8+ 1 116.0621 -0.48
117.0698 C9H9+ 1 117.0699 -0.48
119.0491 C8H7O+ 1 119.0491 -0.55
119.0855 C9H11+ 1 119.0855 -0.36
120.0569 C8H8O+ 1 120.057 -0.74
121.0289 C7H5O2+ 1 121.0284 4.31
121.0648 C8H9O+ 1 121.0648 0.33
122.0725 C8H10O+ 1 122.0726 -1.05
123.0803 C8H11O+ 1 123.0804 -1.18
128.062 C10H8+ 1 128.0621 -0.33
129.0335 C9H5O+ 1 129.0335 -0.04
129.0699 C10H9+ 1 129.0699 -0.11
131.049 C9H7O+ 1 131.0491 -1.12
131.0854 C10H11+ 1 131.0855 -0.6
132.057 C9H8O+ 1 132.057 0.04
133.0648 C9H9O+ 1 133.0648 -0.2
134.0366 C8H6O2+ 1 134.0362 2.94
134.0728 C9H10O+ 1 134.0726 1.39
135.0441 C8H7O2+ 1 135.0441 0.31
135.0804 C9H11O+ 1 135.0804 -0.66
141.0698 C11H9+ 1 141.0699 -0.34
144.057 C10H8O+ 1 144.057 -0.09
145.0284 C9H5O2+ 1 145.0284 -0.35
145.065 C10H9O+ 1 145.0648 1.49
147.044 C9H7O2+ 1 147.0441 -0.35
147.0805 C10H11O+ 1 147.0804 0.22
148.0519 C9H8O2+ 1 148.0519 -0.04
149.0597 C9H9O2+ 1 149.0597 0.27
157.0289 C10H5O2+ 1 157.0284 2.95
159.0806 C11H11O+ 1 159.0804 0.96
161.0597 C10H9O2+ 1 161.0597 0.06
162.0676 C10H10O2+ 1 162.0675 0.25
169.0655 C12H9O+ 1 169.0648 4.18
172.0522 C11H8O2+ 1 172.0519 1.96
175.039 C10H7O3+ 1 175.039 -0.11
177.0181 C9H5O4+ 1 177.0182 -0.75
185.0233 C11H5O3+ 1 185.0233 -0.06
185.0595 C12H9O2+ 1 185.0597 -1.01
189.0543 C11H9O3+ 1 189.0546 -1.44
203.0338 C11H7O4+ 1 203.0339 -0.66
205.0858 C12H13O3+ 1 205.0859 -0.41
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
51.0228 3947.1 7
65.0385 27907.4 52
67.0181 4628 8
67.0542 36724.5 69
68.997 18384.9 34
69.0335 5013.1 9
75.0231 3793.8 7
77.0386 111363.5 210
78.0464 18904.1 35
79.0178 49266.6 92
79.0542 94748.8 178
81.0698 10494.1 19
89.0386 15026.4 28
91.0542 529384.7 999
92.0621 14808 27
93.0332 7138.8 13
93.0699 35444.7 66
94.0413 6530.5 12
95.0491 25630.8 48
95.0856 33968.2 64
101.0386 4466.1 8
102.0464 8323.8 15
103.0542 61525.8 116
104.062 17600.6 33
105.0335 19287.3 36
105.0698 91777.2 173
106.0413 4886.9 9
107.0128 23537.2 44
107.0491 75413.9 142
107.0855 29312.5 55
109.0648 5142 9
115.0542 228380.8 430
116.062 135959.2 256
117.0698 39531.4 74
119.0491 82449.4 155
119.0855 59769.2 112
120.0569 31358.5 59
121.0289 5878.4 11
121.0648 18649.2 35
122.0725 9852.9 18
123.0803 6211 11
128.062 50748.5 95
129.0335 11626.9 21
129.0699 31130.2 58
131.049 17016.9 32
131.0854 27728.1 52
132.057 15898.8 30
133.0648 50706.1 95
134.0366 4124.2 7
134.0728 12596.2 23
135.0441 11560.1 21
135.0804 5324.2 10
141.0698 25643.3 48
144.057 47826.9 90
145.0284 5299.3 10
145.065 15150 28
147.044 74403.2 140
147.0805 3909.5 7
148.0519 28609.9 53
149.0597 4844 9
157.0289 4047.7 7
159.0806 9763.8 18
161.0597 29047.9 54
162.0676 17725.8 33
169.0655 5830.1 11
172.0522 6650.6 12
175.039 49357.5 93
177.0181 5287.5 9
185.0233 26432.8 49
185.0595 3812.2 7
189.0543 8829.3 16
203.0338 42479.6 80
205.0858 9385.6 17
//
