ACCESSION: MSBNK-CASMI_2016-SM857754
RECORD_TITLE: Mycophenolic acid; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8577
CH$NAME: Mycophenolic acid
CH$NAME: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H20O6
CH$EXACT_MASS: 320.12599
CH$SMILES: COc1c(C)c2COC(=O)c2c(O)c1C\C=C(/C)CCC(O)=O
CH$IUPAC: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
CH$LINK: CAS
483-60-3
CH$LINK: CHEBI
168396
CH$LINK: KEGG
C20380
CH$LINK: PUBCHEM
CID:446541
CH$LINK: INCHIKEY
HPNSFSBZBAHARI-RUDMXATFSA-N
CH$LINK: CHEMSPIDER
393865
CH$LINK: COMPTOX
DTXSID4041070
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.829 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 423.2387
MS$FOCUSED_ION: PRECURSOR_M/Z 319.1187
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 2.3.1
PK$SPLASH: splash10-014i-0659000000-ba96d820001d9e786c8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
133.0658 C9H9O- 1 133.0659 -1.03
135.045 C8H7O2- 1 135.0452 -1.05
137.0246 C7H5O3- 1 137.0244 1.09
137.0607 C8H9O2- 1 137.0608 -0.64
147.0451 C9H7O2- 1 147.0452 -0.64
148.053 C9H8O2- 1 148.053 -0.04
149.0609 C9H9O2- 1 149.0608 0.75
160.0529 C10H8O2- 1 160.053 -0.78
161.0608 C10H9O2- 1 161.0608 0.05
161.0973 C11H13O- 1 161.0972 0.56
163.0401 C9H7O3- 1 163.0401 0.31
163.0766 C10H11O2- 1 163.0765 0.91
164.048 C9H8O3- 1 164.0479 0.65
171.0815 C12H11O- 1 171.0815 -0.33
171.1183 C13H15- 1 171.1179 1.94
173.0609 C11H9O2- 1 173.0608 0.37
173.0972 C12H13O- 1 173.0972 0.15
174.0686 C11H10O2- 1 174.0686 -0.1
177.0194 C9H5O4- 1 177.0193 0.26
177.0555 C10H9O3- 1 177.0557 -1.09
178.0272 C9H6O4- 1 178.0272 0.31
179.035 C9H7O4- 1 179.035 0.11
183.0817 C13H11O- 1 183.0815 0.84
186.0682 C12H10O2- 1 186.0686 -2.09
187.0764 C12H11O2- 1 187.0765 -0.07
188.0847 C12H12O2- 1 188.0843 2.41
189.0919 C12H13O2- 1 189.0921 -0.95
191.035 C10H7O4- 1 191.035 0.28
192.0428 C10H8O4- 1 192.0428 0.16
193.0508 C10H9O4- 1 193.0506 0.75
199.1129 C14H15O- 1 199.1128 0.06
200.0845 C13H12O2- 1 200.0843 0.98
201.0923 C13H13O2- 1 201.0921 1.17
203.0351 C11H7O4- 1 203.035 0.73
204.0427 C11H8O4- 1 204.0428 -0.5
205.0507 C11H9O4- 1 205.0506 0.29
206.0587 C11H10O4- 1 206.0585 1.08
207.0663 C11H11O4- 1 207.0663 -0.06
210.0695 C14H10O2- 1 210.0686 3.98
215.0714 C13H11O3- 1 215.0714 0.02
215.108 C14H15O2- 1 215.1078 0.97
217.0504 C12H9O4- 1 217.0506 -0.91
217.0871 C13H13O3- 1 217.087 0.59
224.0328 C10H8O6- 1 224.0326 0.63
225.0921 C15H13O2- 1 225.0921 -0.17
227.0712 C14H11O3- 1 227.0714 -0.53
228.08 C14H12O3- 1 228.0792 3.39
230.0587 C13H10O4- 1 230.0585 0.89
231.0664 C13H11O4- 1 231.0663 0.72
231.1032 C14H15O3- 1 231.1027 2.27
232.0745 C13H12O4- 1 232.0741 1.67
233.0823 C13H13O4- 1 233.0819 1.51
241.0872 C15H13O3- 1 241.087 0.64
243.0666 C14H11O4- 1 243.0663 1.43
243.1028 C15H15O3- 1 243.1027 0.39
245.082 C14H13O4- 1 245.0819 0.3
258.1266 C16H18O3- 1 258.1261 1.81
259.098 C15H15O4- 1 259.0976 1.76
269.0819 C16H13O4- 1 269.0819 -0.04
275.1291 C16H19O4- 1 275.1289 0.71
285.0771 C16H13O5- 1 285.0768 1.02
287.0925 C16H15O5- 1 287.0925 -0.16
301.1087 C17H17O5- 1 301.1081 1.91
319.1187 C17H19O6- 1 319.1187 -0.11
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
133.0658 16736.6 5
135.045 37740.6 12
137.0246 4391.4 1
137.0607 15412.4 5
147.0451 25730 8
148.053 25786.6 8
149.0609 23394.5 7
160.0529 14275.7 4
161.0608 48927.3 15
161.0973 23954.1 7
163.0401 21118.9 6
163.0766 3566 1
164.048 21694 7
171.0815 5035.3 1
171.1183 4212.6 1
173.0609 48840.4 15
173.0972 11661.3 3
174.0686 6759.9 2
177.0194 16334.1 5
177.0555 4783.4 1
178.0272 16227 5
179.035 295558.1 96
183.0817 13666.4 4
186.0682 3210.2 1
187.0764 33967.8 11
188.0847 6599.2 2
189.0919 13926.1 4
191.035 976344.8 318
192.0428 272762.8 88
193.0508 6297 2
199.1129 49674.8 16
200.0845 5482.1 1
201.0923 41052.1 13
203.0351 82625.5 26
204.0427 12145.6 3
205.0507 403065.2 131
206.0587 3188.4 1
207.0663 109090.2 35
210.0695 3289.9 1
215.0714 4830.5 1
215.108 61196.1 19
217.0504 3662.2 1
217.0871 5322.7 1
224.0328 52997.4 17
225.0921 13241.5 4
227.0712 5217.6 1
228.08 4645.7 1
230.0587 3094.3 1
231.0664 52189 17
231.1032 3509.5 1
232.0745 13077.6 4
233.0823 40332.8 13
241.0872 11490.2 3
243.0666 25103.7 8
243.1028 103257.2 33
245.082 104999.8 34
258.1266 3248.9 1
259.098 14522.4 4
269.0819 58813.8 19
275.1291 534425.3 174
285.0771 17014.5 5
287.0925 230221.8 75
301.1087 14493.8 4
319.1187 3063610 999
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