ACCESSION: MSBNK-Eawag-EQ324105
RECORD_TITLE: Resveratrol; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-0a4l-3900000000-cddc9dc871ae0131587d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0228 C5H3+ 1 63.0229 -1.37
65.0386 C5H5+ 1 65.0386 -0.1
67.0542 C5H7+ 1 67.0542 0.05
68.9971 C3HO2+ 1 68.9971 -0.23
71.0127 C3H3O2+ 1 71.0128 -0.36
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.49
79.0542 C6H7+ 1 79.0542 -0.34
80.0621 C6H8+ 1 80.0621 0.6
81.0335 C5H5O+ 1 81.0335 -0.26
83.0491 C5H7O+ 1 83.0491 0.11
89.0386 C7H5+ 1 89.0386 -0.07
90.0464 C7H6+ 1 90.0464 -0.13
91.0542 C7H7+ 1 91.0542 -0.51
92.062 C7H8+ 1 92.0621 -0.45
93.0334 C6H5O+ 1 93.0335 -0.66
93.0699 C7H9+ 1 93.0699 0.57
94.0412 C6H6O+ 1 94.0413 -1.13
95.0491 C6H7O+ 1 95.0491 -0.33
103.0542 C8H7+ 1 103.0542 0.23
105.0336 C7H5O+ 1 105.0335 0.66
105.0447 C6H5N2+ 1 105.0447 0.24
105.07 C8H9+ 1 105.0699 0.79
106.041 C7H6O+ 1 106.0413 -2.79
107.0491 C7H7O+ 1 107.0491 -0.11
108.057 C7H8O+ 1 108.057 0.03
109.0284 C6H5O2+ 1 109.0284 -0.51
110.0362 C6H6O2+ 1 110.0362 -0.19
111.044 C6H7O2+ 1 111.0441 -0.41
115.0542 C9H7+ 1 115.0542 -0.23
116.062 C9H8+ 1 116.0621 -0.19
117.0334 C8H5O+ 1 117.0335 -0.61
117.0698 C9H9+ 1 117.0699 -0.48
118.0413 C8H6O+ 1 118.0413 -0.48
119.0491 C8H7O+ 1 119.0491 0.07
120.057 C8H8O+ 1 120.057 0.11
121.0284 C7H5O2+ 1 121.0284 -0.38
121.0394 C6H5N2O+ 1 121.0396 -2.22
121.0648 C8H9O+ 1 121.0648 0.07
123.044 C7H7O2+ 1 123.0441 -0.29
127.0542 C10H7+ 1 127.0542 -0.29
128.062 C10H8+ 1 128.0621 -0.56
129.0698 C10H9+ 1 129.0699 -0.28
131.0492 C9H7O+ 1 131.0491 0.3
131.0856 C10H11+ 1 131.0855 0.41
132.057 C9H8O+ 1 132.057 0.48
133.0649 C9H9O+ 1 133.0648 0.82
134.0361 C8H6O2+ 1 134.0362 -0.98
135.044 C8H7O2+ 1 135.0441 -0.64
136.0518 C8H8O2+ 1 136.0519 -0.3
137.0231 C7H5O3+ 1 137.0233 -1.32
139.054 C11H7+ 1 139.0542 -1.63
140.0619 C11H8+ 1 140.0621 -1.3
141.0697 C11H9+ 1 141.0699 -1.32
144.057 C10H8O+ 1 144.057 0.51
145.0648 C10H9O+ 1 145.0648 0.13
147.0442 C9H7O2+ 1 147.0441 1.05
152.062 C12H8+ 1 152.0621 -0.47
153.0699 C12H9+ 1 153.0699 -0.17
154.0777 C12H10+ 1 154.0777 0.05
155.0604 C10H7N2+ 1 155.0604 0.03
155.0855 C12H11+ 1 155.0855 -0.37
157.0647 C11H9O+ 1 157.0648 -0.33
158.073 C11H10O+ 1 158.0726 2.55
159.0808 C11H11O+ 1 159.0804 2.19
160.0518 C10H8O2+ 1 160.0519 -0.69
161.0598 C10H9O2+ 1 161.0597 0.34
163.0536 C13H7+ 1 163.0542 -3.78
164.0618 C13H8+ 1 164.0621 -1.72
165.0698 C13H9+ 1 165.0699 -0.4
166.0783 C13H10+ 1 166.0777 3.84
167.0857 C13H11+ 1 167.0855 0.86
168.0568 C12H8O+ 1 168.057 -0.75
169.0646 C12H9O+ 1 169.0648 -0.9
171.044 C11H7O2+ 1 171.0441 -0.15
171.0551 C10H7N2O+ 1 171.0553 -1.16
171.0803 C12H11O+ 1 171.0804 -0.71
173.0596 C11H9O2+ 1 173.0597 -0.44
181.0646 C13H9O+ 1 181.0648 -0.89
182.0728 C13H10O+ 1 182.0726 1.23
183.0804 C13H11O+ 1 183.0804 -0.06
185.0597 C12H9O2+ 1 185.0597 -0.03
186.0682 C12H10O2+ 1 186.0675 3.49
187.0752 C12H11O2+ 1 187.0754 -0.67
192.0569 C14H8O+ 1 192.057 -0.55
193.0651 C14H9O+ 1 193.0648 1.6
193.0758 C13H9N2+ 1 193.076 -1.37
194.0725 C14H10O+ 1 194.0726 -0.7
195.0809 C14H11O+ 1 195.0804 2.3
196.0514 C13H8O2+ 1 196.0519 -2.66
197.0593 C13H9O2+ 1 197.0597 -2.11
199.0749 C13H11O2+ 1 199.0754 -2.44
210.0676 C14H10O2+ 1 210.0675 0.42
211.0753 C14H11O2+ 1 211.0754 -0.22
212.0831 C14H12O2+ 1 212.0832 -0.52
213.0549 C13H9O3+ 1 213.0546 1.17
227.0702 C14H11O3+ 1 227.0703 -0.36
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
63.0228 20340.5 2
65.0386 540099.5 67
67.0542 120608.1 15
68.9971 546920.5 68
71.0127 47833.8 6
77.0385 136884 17
78.0464 12679.8 1
79.0542 927525.8 116
80.0621 19530.5 2
81.0335 406681.4 51
83.0491 10097.8 1
89.0386 80907.3 10
90.0464 10708.2 1
91.0542 4164557.6 523
92.062 72835.1 9
93.0334 14305.2 1
93.0699 25943.2 3
94.0412 59487.4 7
95.0491 1577341.9 198
103.0542 100455.4 12
105.0336 45534 5
105.0447 248938.3 31
105.07 106001.3 13
106.041 8057.8 1
107.0491 7947070.2 999
108.057 16944.1 2
109.0284 231722 29
110.0362 104719.8 13
111.044 197904.7 24
115.0542 555877.5 69
116.062 51557.9 6
117.0334 29415.8 3
117.0698 123247.3 15
118.0413 62090.3 7
119.0491 578236.2 72
120.057 1247523.6 156
121.0284 542994.2 68
121.0394 65298 8
121.0648 28742.8 3
123.044 275275.2 34
127.0542 37134.8 4
128.062 202281.6 25
129.0698 292583 36
131.0492 177996.8 22
131.0856 37233.1 4
132.057 15967.6 2
133.0649 53587.5 6
134.0361 11048.1 1
135.044 345350.2 43
136.0518 291693.6 36
137.0231 14273.3 1
139.054 42811.6 5
140.0619 37637.4 4
141.0697 420020.5 52
144.057 179745.9 22
145.0648 332263.6 41
147.0442 62969.4 7
152.062 217234.7 27
153.0699 940867.5 118
154.0777 307735.1 38
155.0604 106011.3 13
155.0855 447727.6 56
157.0647 158822.9 19
158.073 60526.4 7
159.0808 47454.2 5
160.0518 44679.5 5
161.0598 29263.1 3
163.0536 8079.4 1
164.0618 91038.9 11
165.0698 3518192.5 442
166.0783 54210.6 6
167.0857 9281.6 1
168.0568 370236.2 46
169.0646 85486.4 10
171.044 16270.2 2
171.0551 9385.2 1
171.0803 12831.1 1
173.0596 40813.7 5
181.0646 583138.9 73
182.0728 269102.6 33
183.0804 281132.6 35
185.0597 39073.7 4
186.0682 10902.8 1
187.0752 10957.8 1
192.0569 12190.1 1
193.0651 50365.7 6
193.0758 28412.3 3
194.0725 104159.6 13
195.0809 11395.9 1
196.0514 27356.2 3
197.0593 58768.6 7
199.0749 54796.2 6
210.0676 170721.6 21
211.0753 99590.9 12
212.0831 38494.7 4
213.0549 29333 3
227.0702 28336.4 3
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