ACCESSION: MSBNK-Eawag-EQ324103
RECORD_TITLE: Resveratrol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3241
CH$NAME: Resveratrol
CH$NAME: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H12O3
CH$EXACT_MASS: 228.07864
CH$SMILES: Oc2cc(\C=C\c1ccc(O)cc1)cc(O)c2
CH$IUPAC: InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
CH$LINK: CAS
501-36-0
CH$LINK: HMDB
HMDB03747
CH$LINK: KEGG
C03582
CH$LINK: LIPIDMAPS
LMPK13090005
CH$LINK: PUBCHEM
CID:445154
CH$LINK: INCHIKEY
LUKBXSAWLPMMSZ-OWOJBTEDSA-N
CH$LINK: CHEMSPIDER
392875
CH$LINK: COMPTOX
DTXSID4031980
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 229.086
MS$FOCUSED_ION: PRECURSOR_M/Z 229.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4r-1900000000-12ac653b70e86d051e9a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 1 65.0386 -0.72
67.0542 C5H7+ 1 67.0542 0.35
68.9971 C3HO2+ 1 68.9971 0.06
69.0335 C4H5O+ 1 69.0335 -0.6
71.0127 C3H3O2+ 1 71.0128 -0.22
77.0383 C6H5+ 1 77.0386 -4.11
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 -0.51
83.0492 C5H7O+ 1 83.0491 0.23
85.0284 C4H5O2+ 1 85.0284 0.4
91.0542 C7H7+ 1 91.0542 -0.29
95.0491 C6H7O+ 1 95.0491 -0.22
101.0596 C5H9O2+ 1 101.0597 -1.05
105.0336 C7H5O+ 1 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 0.34
105.0698 C8H9+ 1 105.0699 -0.54
107.0491 C7H7O+ 1 107.0491 0.08
109.0284 C6H5O2+ 1 109.0284 -0.24
110.0362 C6H6O2+ 1 110.0362 0.17
111.0441 C6H7O2+ 1 111.0441 0.13
115.0543 C9H7+ 1 115.0542 0.38
117.0332 C8H5O+ 1 117.0335 -2.4
117.0699 C9H9+ 1 117.0699 0.28
119.0492 C8H7O+ 1 119.0491 0.33
120.057 C8H8O+ 1 120.057 0.11
121.0284 C7H5O2+ 1 121.0284 0.03
121.0648 C8H9O+ 1 121.0648 -0.34
123.044 C7H7O2+ 1 123.0441 -0.21
128.0617 C10H8+ 1 128.0621 -2.51
129.0699 C10H9+ 1 129.0699 0.49
131.0494 C9H7O+ 1 131.0491 2.05
131.0854 C10H11+ 1 131.0855 -0.66
133.0648 C9H9O+ 1 133.0648 -0.01
135.044 C8H7O2+ 1 135.0441 -0.41
136.0518 C8H8O2+ 1 136.0519 -0.52
137.0234 C7H5O3+ 1 137.0233 0.29
141.0697 C11H9+ 1 141.0699 -1.39
143.0855 C11H11+ 1 143.0855 -0.54
144.0571 C10H8O+ 1 144.057 0.93
145.0648 C10H9O+ 1 145.0648 0.34
147.0441 C9H7O2+ 1 147.0441 0.16
152.0618 C12H8+ 1 152.0621 -1.72
153.0699 C12H9+ 1 153.0699 0.02
154.0777 C12H10+ 1 154.0777 0.12
155.0855 C12H11+ 1 155.0855 -0.3
157.0648 C11H9O+ 1 157.0648 0.12
158.0729 C11H10O+ 1 158.0726 2.11
159.0804 C11H11O+ 1 159.0804 -0.07
160.0518 C10H8O2+ 1 160.0519 -0.69
161.0597 C10H9O2+ 1 161.0597 0.09
161.0961 C11H13O+ 1 161.0961 0.05
165.0699 C13H9+ 1 165.0699 -0.16
168.0571 C12H8O+ 1 168.057 0.56
169.0647 C12H9O+ 1 169.0648 -0.36
171.044 C11H7O2+ 1 171.0441 -0.09
171.0805 C12H11O+ 1 171.0804 0.58
173.0595 C11H9O2+ 1 173.0597 -1.25
173.096 C12H13O+ 1 173.0961 -0.76
181.0648 C13H9O+ 1 181.0648 -0.01
182.0726 C13H10O+ 1 182.0726 -0.36
183.0804 C13H11O+ 1 183.0804 -0.01
185.0589 C12H9O2+ 1 185.0597 -4.25
187.0388 C11H7O3+ 1 187.039 -0.97
187.0755 C12H11O2+ 1 187.0754 0.61
193.0647 C14H9O+ 1 193.0648 -0.63
193.0757 C13H9N2+ 1 193.076 -1.89
194.0726 C14H10O+ 1 194.0726 -0.24
197.0598 C13H9O2+ 1 197.0597 0.63
199.0751 C13H11O2+ 1 199.0754 -1.34
201.0907 C13H13O2+ 1 201.091 -1.57
210.0676 C14H10O2+ 1 210.0675 0.23
211.0753 C14H11O2+ 1 211.0754 -0.08
212.0833 C14H12O2+ 1 212.0832 0.37
214.0625 C13H10O3+ 1 214.0624 0.39
227.0702 C14H11O3+ 1 227.0703 -0.22
229.0858 C14H13O3+ 1 229.0859 -0.35
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
65.0385 50048 5
67.0542 29149.1 3
68.9971 209625.4 24
69.0335 17157.5 1
71.0127 50506.9 5
77.0383 11446.9 1
79.0542 216127.2 24
81.0335 63296.3 7
83.0492 9274.7 1
85.0284 41184.7 4
91.0542 3226040.9 370
95.0491 323620.2 37
101.0596 12068.3 1
105.0336 12866.7 1
105.0448 12053.4 1
105.0698 12441.6 1
107.0491 8687815.9 999
109.0284 336893.1 38
110.0362 69082.9 7
111.0441 436950.2 50
115.0543 46262.5 5
117.0332 10314.9 1
117.0699 33406 3
119.0492 2698528.3 310
120.057 954998.7 109
121.0284 516585.5 59
121.0648 59063.4 6
123.044 386856.1 44
128.0617 10719.3 1
129.0699 35803.2 4
131.0494 80229.4 9
131.0854 53529.5 6
133.0648 71740.5 8
135.044 5292244 608
136.0518 680688.7 78
137.0234 34432.9 3
141.0697 351878.1 40
143.0855 31380.2 3
144.0571 41909.3 4
145.0648 461372 53
147.0441 95973.1 11
152.0618 11486.3 1
153.0699 270769 31
154.0777 26816.5 3
155.0855 469968.5 54
157.0648 112271.7 12
158.0729 13057.9 1
159.0804 193974.7 22
160.0518 66759.6 7
161.0597 54083 6
161.0961 46187.6 5
165.0699 1394816.8 160
168.0571 55327.8 6
169.0647 77518.1 8
171.044 85289.1 9
171.0805 10472.9 1
173.0595 102896 11
173.096 68341 7
181.0648 70917.1 8
182.0726 35130.1 4
183.0804 1290548.6 148
185.0589 11719.8 1
187.0388 11430.5 1
187.0755 154309.9 17
193.0647 428337.5 49
193.0757 65386 7
194.0726 15728.4 1
197.0598 35794.9 4
199.0751 56695.3 6
201.0907 167021.6 19
210.0676 39578.1 4
211.0753 685348.1 78
212.0833 46564.6 5
214.0625 72803.1 8
227.0702 33435.1 3
229.0858 1101398.8 126
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