ACCESSION: MSBNK-Eawag-EQ357103
RECORD_TITLE: 8phiC8SPC; 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 3571
CH$NAME: 8phiC8SPC
CH$NAME: Octacarboxy sulfophenyl carboxylic acid
CH$NAME: 8-(4-sulfophenyl)octanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H20O5S
CH$EXACT_MASS: 300.10314
CH$SMILES: OS(=O)(=O)c1ccc(CCCCCCCC(=O)O)cc1
CH$IUPAC: InChI=1S/C14H20O5S/c15-14(16)7-5-3-1-2-4-6-12-8-10-13(11-9-12)20(17,18)19/h8-11H,1-7H2,(H,15,16)(H,17,18,19)
CH$LINK: PUBCHEM
CID:53987276
CH$LINK: INCHIKEY
KCKCVKAROJRVBA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00891334
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 315.1259
MS$FOCUSED_ION: PRECURSOR_M/Z 301.1104
MS$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: splash10-00dr-0900000000-e86f486e02664e76413c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0149 C4H2+ 1 50.0151 -4.03
51.0228 C4H3+ 1 51.0229 -2.87
53.0021 C3HO+ 1 53.0022 -1.53
55.0178 C3H3O+ 1 55.0178 -0.93
55.0543 C4H7+ 1 55.0542 0.79
57.0699 C4H9+ 1 57.0699 0.06
58.995 C2H3S+ 1 58.995 -0.13
59.0491 C3H7O+ 1 59.0491 -0.53
63.0226 C5H3+ 1 63.0229 -4.39
67.0543 C5H7+ 1 67.0542 1.54
69.0699 C5H9+ 1 69.0699 0.19
71.0855 C5H11+ 1 71.0855 -0.1
77.0384 C6H5+ 1 77.0386 -1.77
79.0542 C6H7+ 1 79.0542 -0.34
81.0699 C6H9+ 1 81.0699 0.41
83.0491 C5H7O+ 1 83.0491 -0.5
83.0855 C6H11+ 1 83.0855 -0.68
89.0384 C7H5+ 1 89.0386 -2.21
90.0463 C7H6+ 1 90.0464 -0.68
91.0542 C7H7+ 1 91.0542 0.04
93.07 C7H9+ 1 93.0699 1.22
95.0491 C6H7O+ 1 95.0491 -0.54
95.0855 C7H11+ 1 95.0855 -0.49
97.0647 C6H9O+ 1 97.0648 -0.94
103.0542 C8H7+ 1 103.0542 -0.36
104.062 C8H8+ 1 104.0621 -0.11
105.0699 C8H9+ 1 105.0699 0.32
107.0491 C7H7O+ 1 107.0491 0.08
109.0107 C6H5S+ 1 109.0106 0.21
109.065 C7H9O+ 1 109.0648 1.55
111.0263 C6H7S+ 1 111.0263 0.29
115.0541 C9H7+ 1 115.0542 -1.45
116.0621 C9H8+ 1 116.0621 0.16
117.0699 C9H9+ 1 117.0699 0.11
118.0777 C9H10+ 1 118.0777 0.24
119.0855 C9H11+ 1 119.0855 -0.14
121.0648 C8H9O+ 1 121.0648 0.24
123.0264 C7H7S+ 1 123.0263 0.51
125.0057 C6H5OS+ 1 125.0056 0.94
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 -0.05
130.0778 C10H10+ 1 130.0777 0.83
131.0604 C8H7N2+ 2 131.0604 0.42
131.0856 C10H11+ 1 131.0855 0.48
132.057 C9H8O+ 1 132.057 0.48
132.0934 C10H12+ 1 132.0934 0.14
133.0649 C9H9O+ 1 133.0648 0.59
133.1011 C10H13+ 1 133.1012 -0.65
134.0184 C8H6S+ 1 134.0185 -0.69
135.0263 C8H7S+ 1 135.0263 0.24
135.0806 C9H11O+ 1 135.0804 1.17
137.0056 C7H5OS+ 1 137.0056 0.35
139.0212 C7H7OS+ 1 139.0212 0.13
141.0698 C11H9+ 1 141.0699 -0.33
142.0779 C11H10+ 1 142.0777 1.4
143.0855 C11H11+ 1 143.0855 0.02
144.057 C10H8O+ 1 144.057 0.16
144.0932 C11H12+ 1 144.0934 -0.98
145.0649 C10H9O+ 1 145.0648 0.4
145.0761 C9H9N2+ 2 145.076 0.24
145.1011 C11H13+ 1 145.1012 -0.32
146.0728 C10H10O+ 1 146.0726 1.05
147.0264 C9H7S+ 1 147.0263 0.56
149.042 C9H9S+ 1 149.0419 0.49
149.0961 C10H13O+ 1 149.0961 0.06
151.0213 C8H7OS+ 1 151.0212 0.38
153.0004 C7H5O2S+ 1 153.0005 -0.57
153.0703 C12H9+ 1 153.0699 2.7
154.0777 C12H10+ 1 154.0777 -0.01
155.0161 C7H7O2S+ 1 155.0161 0.08
155.0856 C12H11+ 1 155.0855 0.41
157.1011 C12H13+ 1 157.1012 -0.62
159.0805 C11H11O+ 1 159.0804 0.18
159.0917 C10H11N2+ 2 159.0917 0.47
159.1171 C12H15+ 1 159.1168 1.9
161.0419 C10H9S+ 1 161.0419 -0.48
163.0213 C9H7OS+ 1 163.0212 0.48
163.0576 C10H11S+ 1 163.0576 0.07
165.037 C9H9OS+ 1 165.0369 0.89
167.0162 C8H7O2S+ 1 167.0161 0.38
168.0934 C13H12+ 1 168.0934 0.58
169.1011 C13H13+ 1 169.1012 -0.22
170.109 C13H14+ 1 170.109 -0.01
171.0111 C7H7O3S+ 1 171.011 0.28
172.0341 C11H8S+ 1 172.0341 -0.31
172.1251 C13H16+ 1 172.1247 2.55
173.042 C11H9S+ 1 173.0419 0.48
173.1326 C13H17+ 1 173.1325 0.94
175.0574 C11H11S+ 1 175.0576 -0.9
177.0369 C10H9OS+ 1 177.0369 0.16
179.0523 C10H11OS+ 1 179.0525 -1.24
181.0318 C9H9O2S+ 1 181.0318 0.18
182.1089 C14H14+ 1 182.109 -0.45
183.1171 C14H15+ 1 183.1168 1.22
184.1247 C14H16+ 1 184.1247 0.48
185.0268 C8H9O3S+ 1 185.0267 0.42
186.0498 C12H10S+ 1 186.0498 0.09
191.1431 C13H19O+ 1 191.143 0.57
195.0475 C10H11O2S+ 1 195.0474 0.53
197.0266 C9H9O3S+ 1 197.0267 -0.31
199.0424 C9H11O3S+ 1 199.0423 0.44
201.0733 C13H13S+ 1 201.0732 0.46
201.1385 C13H17N2+ 1 201.1386 -0.57
203.0372 C8H11O4S+ 1 203.0373 -0.38
213.058 C10H13O3S+ 1 213.058 0.09
217.0529 C9H13O4S+ 1 217.0529 -0.21
219.0841 C13H15OS+ 1 219.0838 1.31
231.0684 C10H15O4S+ 1 231.0686 -0.59
247.0788 C14H15O2S+ 1 247.0787 0.42
255.1049 C13H19O3S+ 1 255.1049 -0.01
283.0997 C14H19O4S+ 1 283.0999 -0.59
301.1098 C14H21O5S+ 1 301.1104 -2.16
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
50.0149 4882.1 1
51.0228 5516.6 1
53.0021 14269.8 3
55.0178 13667 3
55.0543 41888.6 9
57.0699 161595.4 38
58.995 17165.2 4
59.0491 29357.6 6
63.0226 5135.2 1
67.0543 28894.6 6
69.0699 61660.4 14
71.0855 388095.8 91
77.0384 20732 4
79.0542 60559.8 14
81.0699 60489.4 14
83.0491 5424.6 1
83.0855 20267.9 4
89.0384 6930.9 1
90.0463 13353.3 3
91.0542 152940.8 36
93.07 35006.6 8
95.0491 6872.9 1
95.0855 7578.2 1
97.0647 27868 6
103.0542 199135.2 46
104.062 704608.8 166
105.0699 113642.5 26
107.0491 575713.7 135
109.0107 39320.5 9
109.065 4869.6 1
111.0263 118287.6 27
115.0541 21981.6 5
116.0621 106516.1 25
117.0699 531533.6 125
118.0777 194736.7 45
119.0855 17221 4
121.0648 135786.9 32
123.0264 39649.4 9
125.0057 16234.2 3
128.0621 5353 1
129.0699 27663.5 6
130.0778 131361.4 30
131.0604 71207.2 16
131.0856 631153.8 148
132.057 76244.9 17
132.0934 60959.8 14
133.0649 59435.1 14
133.1011 4760.8 1
134.0184 26911 6
135.0263 156401.6 36
135.0806 13027.9 3
137.0056 61904.6 14
139.0212 174704.2 41
141.0698 19867.4 4
142.0779 22589.3 5
143.0855 79859.7 18
144.057 4987.1 1
144.0932 12589.2 2
145.0649 16419.9 3
145.0761 25704.5 6
145.1011 29594.9 6
146.0728 21193.4 4
147.0264 30682.3 7
149.042 172922.1 40
149.0961 30692.8 7
151.0213 230189.9 54
153.0004 50259.4 11
153.0703 7580 1
154.0777 14850.2 3
155.0161 7387.1 1
155.0856 27917.8 6
157.1011 25984.6 6
159.0805 21817.1 5
159.0917 69756.5 16
159.1171 11404.7 2
161.0419 14833.8 3
163.0213 58500.7 13
163.0576 4393.3 1
165.037 49635 11
167.0162 474741 111
168.0934 85375.2 20
169.1011 4860.9 1
170.109 36383.3 8
171.0111 4236364 999
172.0341 21091.7 4
172.1251 23373.7 5
173.042 19248 4
173.1326 54909.5 12
175.0574 6944.8 1
177.0369 29090.1 6
179.0523 18768.7 4
181.0318 110698.4 26
182.1089 4975.9 1
183.1171 14190.9 3
184.1247 18327.8 4
185.0268 3931979.5 927
186.0498 57665.8 13
191.1431 13852 3
195.0475 152914.6 36
197.0266 23085.8 5
199.0424 500309.2 117
201.0733 39874 9
201.1385 58187 13
203.0372 70124.7 16
213.058 161849.2 38
217.0529 37541.3 8
219.0841 24562.5 5
231.0684 22320.7 5
247.0788 4920.4 1
255.1049 7428.2 1
283.0997 8003.6 1
301.1098 5069.4 1
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