ACCESSION: MSBNK-Eawag-EQ324106
RECORD_TITLE: Resveratrol; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0aov-4900000000-085c30542d4dbecc9a30
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0153 C4H2+ 1 50.0151 3.17
51.0229 C4H3+ 1 51.0229 0.07
53.0387 C4H5+ 1 53.0386 3.08
55.0179 C3H3O+ 1 55.0178 1.43
63.023 C5H3+ 1 63.0229 0.85
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 0.73
67.0178 C4H3O+ 1 67.0178 -0.91
67.0542 C5H7+ 1 67.0542 -0.25
68.9971 C3HO2+ 1 68.9971 -0.08
71.0127 C3H3O2+ 1 71.0128 -0.5
77.0385 C6H5+ 1 77.0386 -0.47
78.0463 C6H6+ 1 78.0464 -1.05
79.0542 C6H7+ 1 79.0542 -0.08
80.062 C6H8+ 1 80.0621 -0.02
81.0335 C5H5O+ 1 81.0335 -0.01
83.0492 C5H7O+ 1 83.0491 0.23
89.0386 C7H5+ 1 89.0386 -0.3
90.0465 C7H6+ 1 90.0464 1.2
91.0542 C7H7+ 1 91.0542 -0.29
92.062 C7H8+ 1 92.0621 -0.45
93.0333 C6H5O+ 1 93.0335 -1.52
93.0699 C7H9+ 1 93.0699 0.04
94.0412 C6H6O+ 1 94.0413 -0.81
95.0491 C6H7O+ 1 95.0491 -0.22
103.0542 C8H7+ 1 103.0542 -0.06
104.0617 C8H8+ 1 104.0621 -3.67
105.0336 C7H5O+ 1 105.0335 0.94
105.0447 C6H5N2+ 1 105.0447 0.15
105.0699 C8H9+ 1 105.0699 0.13
107.0491 C7H7O+ 1 107.0491 -0.01
109.0284 C6H5O2+ 1 109.0284 0.04
110.0361 C6H6O2+ 1 110.0362 -1.19
111.0441 C6H7O2+ 1 111.0441 0.04
115.0542 C9H7+ 1 115.0542 -0.06
116.062 C9H8+ 1 116.0621 -0.45
117.0331 C8H5O+ 1 117.0335 -3.34
117.0698 C9H9+ 1 117.0699 -0.31
118.0412 C8H6O+ 1 118.0413 -0.82
119.0491 C8H7O+ 1 119.0491 0.07
120.057 C8H8O+ 1 120.057 0.28
121.0284 C7H5O2+ 1 121.0284 -0.13
121.0396 C6H5N2O+ 1 121.0396 -0.16
123.044 C7H7O2+ 1 123.0441 -0.21
126.0461 C10H6+ 1 126.0464 -2.47
127.0541 C10H7+ 1 127.0542 -0.92
128.062 C10H8+ 1 128.0621 -0.17
129.0699 C10H9+ 1 129.0699 -0.21
131.0492 C9H7O+ 1 131.0491 0.3
131.0855 C10H11+ 1 131.0855 0.1
132.0572 C9H8O+ 1 132.057 1.54
133.0648 C9H9O+ 1 133.0648 -0.01
135.0442 C8H7O2+ 1 135.0441 0.77
136.0518 C8H8O2+ 1 136.0519 -0.3
139.0541 C11H7+ 1 139.0542 -1.05
140.0618 C11H8+ 1 140.0621 -1.44
141.0697 C11H9+ 1 141.0699 -1.32
144.0571 C10H8O+ 1 144.057 0.72
145.0648 C10H9O+ 1 145.0648 0.13
147.044 C9H7O2+ 1 147.0441 -0.24
152.062 C12H8+ 1 152.0621 -0.01
153.0699 C12H9+ 1 153.0699 0.15
154.0777 C12H10+ 1 154.0777 0.12
155.0491 C11H7O+ 1 155.0491 0.06
155.0603 C10H7N2+ 1 155.0604 -0.55
155.0854 C12H11+ 1 155.0855 -1.01
157.0647 C11H9O+ 1 157.0648 -0.84
158.0727 C11H10O+ 1 158.0726 0.21
159.0804 C11H11O+ 1 159.0804 -0.26
160.0518 C10H8O2+ 1 160.0519 -0.51
161.0595 C10H9O2+ 1 161.0597 -1.46
163.054 C13H7+ 1 163.0542 -1.39
164.0619 C13H8+ 1 164.0621 -0.74
165.0698 C13H9+ 1 165.0699 -0.34
166.0776 C13H10+ 1 166.0777 -0.55
168.0569 C12H8O+ 1 168.057 -0.51
169.0646 C12H9O+ 1 169.0648 -1.31
171.0437 C11H7O2+ 1 171.0441 -1.96
171.0552 C10H7N2O+ 1 171.0553 -0.46
171.0798 C12H11O+ 1 171.0804 -3.57
173.0597 C11H9O2+ 1 173.0597 -0.03
176.0618 C14H8+ 1 176.0621 -1.2
179.06 C12H7N2+ 1 179.0604 -2.15
181.0647 C13H9O+ 1 181.0648 -0.67
182.0729 C13H10O+ 1 182.0726 1.83
183.0805 C13H11O+ 1 183.0804 0.27
185.0599 C12H9O2+ 1 185.0597 0.83
192.057 C14H8O+ 1 192.057 0.23
193.0646 C14H9O+ 1 193.0648 -0.78
193.0761 C13H9N2+ 1 193.076 0.39
194.0725 C14H10O+ 1 194.0726 -0.44
196.0519 C13H8O2+ 1 196.0519 -0.16
197.0593 C13H9O2+ 1 197.0597 -2.01
199.0754 C13H11O2+ 1 199.0754 0.27
210.0676 C14H10O2+ 1 210.0675 0.42
211.0752 C14H11O2+ 1 211.0754 -0.64
213.0545 C13H9O3+ 1 213.0546 -0.71
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
50.0153 13708.7 2
51.0229 10522.2 2
53.0387 29315.1 5
55.0179 12008.7 2
63.023 38854.3 7
65.0386 972936 197
66.0464 15900.6 3
67.0178 6012.9 1
67.0542 116710.4 23
68.9971 613340.9 124
71.0127 16441.4 3
77.0385 234404 47
78.0463 33601.8 6
79.0542 1041161.2 211
80.062 15359.6 3
81.0335 409044.6 83
83.0492 9055.7 1
89.0386 139353.6 28
90.0465 10040.9 2
91.0542 3390814 689
92.062 85565.1 17
93.0333 9804.6 1
93.0699 8026 1
94.0412 113011.1 22
95.0491 2489343.6 506
103.0542 132712.4 27
104.0617 8074.9 1
105.0336 52044 10
105.0447 365445.8 74
105.0699 86859.3 17
107.0491 4910244.5 999
109.0284 86554 17
110.0361 56559.6 11
111.0441 148386.5 30
115.0542 935083.4 190
116.062 108987.2 22
117.0331 8578.9 1
117.0698 84675 17
118.0412 99873.4 20
119.0491 487366.3 99
120.057 723799.3 147
121.0284 391942.4 79
121.0396 52109.9 10
123.044 128141 26
126.0461 6368.8 1
127.0541 81739.4 16
128.062 394619.8 80
129.0699 274781.7 55
131.0492 214769.9 43
131.0855 14443.6 2
132.0572 12578.5 2
133.0648 15881.7 3
135.0442 90717.8 18
136.0518 85935.3 17
139.0541 226672.7 46
140.0618 121745.1 24
141.0697 300776.6 61
144.0571 171004.6 34
145.0648 302244 61
147.044 15967.2 3
152.062 471423 95
153.0699 853628.4 173
154.0777 245682.1 49
155.0491 11471 2
155.0603 140106.6 28
155.0854 145862 29
157.0647 119335.5 24
158.0727 30753.4 6
159.0804 8136.8 1
160.0518 8833.2 1
161.0595 9568.2 1
163.054 82194.2 16
164.0619 236591.4 48
165.0698 2855144.9 580
166.0776 40417.4 8
168.0569 458660.5 93
169.0646 114357.9 23
171.0437 12750.4 2
171.0552 11631.3 2
171.0798 10667.5 2
173.0597 12339.8 2
176.0618 8877.5 1
179.06 11872.1 2
181.0647 737098.9 149
182.0729 169822.1 34
183.0805 85664.1 17
185.0599 35363.9 7
192.057 30176.1 6
193.0646 25559.3 5
193.0761 11936.5 2
194.0725 89983.2 18
196.0519 70078.9 14
197.0593 73142.9 14
199.0754 13203.6 2
210.0676 136300.3 27
211.0752 39742.5 8
213.0545 14836.4 3
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