ACCESSION: MSBNK-Eawag-EQ357003
RECORD_TITLE: 10phiC10SPC; 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 3570
CH$NAME: 10phiC10SPC
CH$NAME: Decacarboxy sulfophenyl carboxylic acid
CH$NAME: 10-(4-sulfophenyl)octanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H24O5S
CH$EXACT_MASS: 328.13444
CH$SMILES: OS(=O)(=O)c1ccc(CCCCCCCCCC(=O)O)cc1
CH$IUPAC: InChI=1S/C16H24O5S/c17-16(18)9-7-5-3-1-2-4-6-8-14-10-12-15(13-11-14)22(19,20)21/h10-13H,1-9H2,(H,17,18)(H,19,20,21)
CH$LINK: INCHIKEY
VCKAUONIDRWIGP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80891332
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 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 10.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 343.1573
MS$FOCUSED_ION: PRECURSOR_M/Z 329.1417
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 1.9.6
PK$SPLASH: splash10-0079-1900000000-b60fa14a09825b9c8a27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.55
55.0178 C3H3O+ 1 55.0178 -0.38
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 0.41
58.995 C2H3S+ 1 58.995 -0.3
67.0542 C5H7+ 1 67.0542 -0.1
69.0335 C4H5O+ 1 69.0335 -0.45
69.0699 C5H9+ 1 69.0699 -0.1
71.0855 C5H11+ 1 71.0855 -0.1
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 0.04
81.0699 C6H9+ 1 81.0699 -0.08
83.0492 C5H7O+ 1 83.0491 0.71
83.0855 C6H11+ 1 83.0855 0.16
85.1012 C6H13+ 1 85.1012 -0.2
89.0384 C7H5+ 1 89.0386 -1.98
90.0464 C7H6+ 1 90.0464 0.2
91.0542 C7H7+ 1 91.0542 0.26
93.0699 C7H9+ 1 93.0699 0.36
95.0494 C6H7O+ 1 95.0491 2.3
95.0856 C7H11+ 1 95.0855 0.35
97.1015 C7H13+ 1 97.1012 2.92
103.0542 C8H7+ 1 103.0542 -0.26
104.062 C8H8+ 1 104.0621 -0.21
105.0699 C8H9+ 1 105.0699 0.32
107.0491 C7H7O+ 1 107.0491 0.08
109.0107 C6H5S+ 1 109.0106 0.39
109.1012 C8H13+ 1 109.1012 0.67
111.0264 C6H7S+ 1 111.0263 0.74
115.0544 C9H7+ 1 115.0542 1.33
116.062 C9H8+ 1 116.0621 -0.01
117.0699 C9H9+ 1 117.0699 0.11
118.0777 C9H10+ 1 118.0777 -0.18
119.0857 C9H11+ 1 119.0855 1.45
121.0648 C8H9O+ 1 121.0648 -0.26
121.1014 C9H13+ 1 121.1012 1.51
123.0263 C7H7S+ 1 123.0263 -0.39
125.0058 C6H5OS+ 1 125.0056 2.3
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 -0.13
130.0778 C10H10+ 1 130.0777 0.6
131.0606 C8H7N2+ 2 131.0604 1.41
131.0856 C10H11+ 1 131.0855 0.48
132.0573 C9H8O+ 1 132.057 2.53
132.0934 C10H12+ 1 132.0934 0.36
133.0648 C9H9O+ 1 133.0648 -0.31
134.0186 C8H6S+ 1 134.0185 0.65
135.0263 C8H7S+ 1 135.0263 0.02
137.0057 C7H5OS+ 1 137.0056 0.86
139.0213 C7H7OS+ 1 139.0212 0.34
141.0696 C11H9+ 1 141.0699 -1.82
142.0779 C11H10+ 1 142.0777 1.4
143.0856 C11H11+ 1 143.0855 0.79
144.0935 C11H12+ 1 144.0934 0.82
145.1012 C11H13+ 1 145.1012 0.23
146.0727 C10H10O+ 1 146.0726 0.5
146.1093 C11H14+ 1 146.109 1.9
147.0264 C9H7S+ 1 147.0263 0.76
147.0806 C10H11O+ 1 147.0804 0.81
148.0341 C9H8S+ 1 148.0341 -0.36
149.0057 C8H5OS+ 1 149.0056 0.66
149.042 C9H9S+ 1 149.0419 0.28
149.0962 C10H13O+ 1 149.0961 1
150.0141 C8H6OS+ 1 150.0134 4.55
151.0212 C8H7OS+ 1 151.0212 0.18
153.0005 C7H5O2S+ 1 153.0005 0.22
154.078 C12H10+ 1 154.0777 1.68
155.0163 C7H7O2S+ 1 155.0161 1.44
155.0854 C12H11+ 1 155.0855 -0.75
156.0934 C12H12+ 1 156.0934 0.05
157.1012 C12H13+ 1 157.1012 0.4
158.1089 C12H14+ 1 158.109 -0.45
159.0917 C10H11N2+ 2 159.0917 -0.03
159.1168 C12H15+ 1 159.1168 0.15
160.1248 C12H16+ 1 160.1247 0.74
161.0421 C10H9S+ 1 161.0419 0.88
161.0964 C11H13O+ 1 161.0961 1.98
163.0214 C9H7OS+ 1 163.0212 1.15
163.0575 C10H11S+ 1 163.0576 -0.29
163.112 C11H15O+ 1 163.1117 1.34
165.0369 C9H9OS+ 1 165.0369 0.47
167.0162 C8H7O2S+ 1 167.0161 0.44
169.032 C8H9O2S+ 1 169.0318 1.08
169.1013 C13H13+ 1 169.1012 0.67
171.0111 C7H7O3S+ 1 171.011 0.28
172.0343 C11H8S+ 1 172.0341 0.91
173.042 C11H9S+ 1 173.0419 0.3
173.1073 C11H13N2+ 2 173.1073 -0.32
177.0367 C10H9OS+ 1 177.0369 -0.8
179.0523 C10H11OS+ 1 179.0525 -1.24
181.0318 C9H9O2S+ 1 181.0318 0.13
183.048 C9H11O2S+ 1 183.0474 3.24
185.0268 C8H9O3S+ 1 185.0267 0.48
187.0575 C12H11S+ 1 187.0576 -0.36
187.1232 C12H15N2+ 2 187.123 0.99
191.0525 C11H11OS+ 1 191.0525 -0.27
195.0475 C10H11O2S+ 1 195.0474 0.37
196.1246 C15H16+ 1 196.1247 -0.37
197.027 C9H9O3S+ 1 197.0267 1.41
199.0424 C9H11O3S+ 1 199.0423 0.34
203.0375 C8H11O4S+ 1 203.0373 1.05
205.0683 C12H13OS+ 1 205.0682 0.52
209.0631 C11H13O2S+ 1 209.0631 0.06
211.0415 C10H11O3S+ 1 211.0423 -3.8
213.0581 C10H13O3S+ 1 213.058 0.46
217.0531 C9H13O4S+ 1 217.0529 0.8
223.0785 C12H15O2S+ 1 223.0787 -1.2
227.0738 C11H15O3S+ 1 227.0736 0.7
231.0683 C10H15O4S+ 1 231.0686 -1.11
241.0894 C12H17O3S+ 1 241.0893 0.28
245.0846 C11H17O4S+ 1 245.0842 1.77
247.1152 C15H19OS+ 1 247.1151 0.47
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
53.0022 16186.3 5
55.0178 4196.6 1
55.0542 61423.2 22
57.0699 1077972.5 387
58.995 6929.5 2
67.0542 71924 25
69.0335 6683.8 2
69.0699 61771.3 22
71.0855 257606.3 92
77.0386 18572.9 6
78.0464 3706.1 1
79.0542 41210.3 14
81.0699 60242.9 21
83.0492 5838.6 2
83.0855 19705.3 7
85.1012 99799 35
89.0384 3882.5 1
90.0464 7253.8 2
91.0542 145512.2 52
93.0699 25639.6 9
95.0494 5295.5 1
95.0856 78379.2 28
97.1015 13989.6 5
103.0542 114199 41
104.062 327196.5 117
105.0699 96642.5 34
107.0491 283258.3 101
109.0107 75621.4 27
109.1012 46007.2 16
111.0264 59990.2 21
115.0544 17173.7 6
116.062 68279.4 24
117.0699 350008.4 125
118.0777 129071.1 46
119.0857 15398.8 5
121.0648 85887 30
121.1014 4966.8 1
123.0263 41467.8 14
125.0058 16390.5 5
128.0621 16943.1 6
129.0699 88950.6 32
130.0778 182525.2 65
131.0606 32626.2 11
131.0856 415394.3 149
132.0573 7832.5 2
132.0934 73733.7 26
133.0648 26277.7 9
134.0186 31186.5 11
135.0263 179092.6 64
137.0057 73046.6 26
139.0213 99148.9 35
141.0696 3373.7 1
142.0779 18016.2 6
143.0856 52258.5 18
144.0935 185463.2 66
145.1012 403669.5 145
146.0727 21174 7
146.1093 26102.5 9
147.0264 36252.1 13
147.0806 40360.6 14
148.0341 25018.9 9
149.0057 20912.1 7
149.042 215632.6 77
149.0962 35876.8 12
150.0141 5108.4 1
151.0212 258339 92
153.0005 205143.7 73
154.078 3836.6 1
155.0163 5819 2
155.0854 3607.1 1
156.0934 27011.1 9
157.1012 7492.5 2
158.1089 39242.1 14
159.0917 102399.7 36
159.1168 79092.5 28
160.1248 4251.6 1
161.0421 33346 12
161.0964 3641.4 1
163.0214 26474.7 9
163.0575 84673.1 30
163.112 12297.2 4
165.0369 146292.4 52
167.0162 317851 114
169.032 28200.8 10
169.1013 4733.6 1
171.0111 2741074.5 986
172.0343 21541.7 7
173.042 47384.7 17
173.1073 39351.6 14
177.0367 31280.6 11
179.0523 28126.9 10
181.0318 76210.7 27
183.048 5699.7 2
185.0268 2775709.2 999
187.0575 31245 11
187.1232 7141 2
191.0525 70146.7 25
195.0475 151093.7 54
196.1246 5467.7 1
197.027 16732.7 6
199.0424 383189 137
203.0375 36867.8 13
205.0683 33087.6 11
209.0631 70614.4 25
211.0415 5207.9 1
213.0581 197491.2 71
217.0531 24989.1 8
223.0785 6959.9 2
227.0738 55926.9 20
231.0683 25924.1 9
241.0894 16511.4 5
245.0846 14122.6 5
247.1152 6177.9 2
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