ACCESSION: MSBNK-Eawag-EQ357104
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0kmi-0900000000-5245d897b6bfbe4f8a98
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0228 C4H3+ 1 51.0229 -2.09
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
55.0179 C3H3O+ 1 55.0178 0.16
55.0543 C4H7+ 1 55.0542 0.42
57.0335 C3H5O+ 1 57.0335 1.03
57.0699 C4H9+ 1 57.0699 0.23
58.995 C2H3S+ 1 58.995 -0.47
59.0492 C3H7O+ 1 59.0491 0.32
67.0542 C5H7+ 1 67.0542 0.35
69.0699 C5H9+ 1 69.0699 0.19
71.0855 C5H11+ 1 71.0855 -0.1
77.0384 C6H5+ 1 77.0386 -2.81
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.08
81.0334 C5H5O+ 1 81.0335 -0.76
81.0699 C6H9+ 1 81.0699 -0.21
83.0855 C6H11+ 1 83.0855 -0.8
90.0465 C7H6+ 1 90.0464 1.09
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.25
95.0492 C6H7O+ 1 95.0491 0.41
95.0855 C7H11+ 1 95.0855 -0.07
97.0107 C5H5S+ 1 97.0106 0.23
97.0649 C6H9O+ 1 97.0648 1.43
103.0543 C8H7+ 1 103.0542 0.42
104.0621 C8H8+ 1 104.0621 0.18
105.0448 C6H5N2+ 1 105.0447 1.19
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.27
109.0107 C6H5S+ 1 109.0106 0.21
111.0263 C6H7S+ 1 111.0263 0.29
115.0542 C9H7+ 1 115.0542 0.12
116.0621 C9H8+ 1 116.0621 0.16
117.0699 C9H9+ 1 117.0699 0.11
118.0777 C9H10+ 1 118.0777 -0.01
119.0491 C8H7O+ 1 119.0491 -0.51
119.0857 C9H11+ 1 119.0855 1.29
120.0571 C8H8O+ 1 120.057 0.78
121.0107 C7H5S+ 1 121.0106 0.43
121.0649 C8H9O+ 1 121.0648 0.48
123.0264 C7H7S+ 1 123.0263 0.99
125.0056 C6H5OS+ 1 125.0056 0.54
128.062 C10H8+ 1 128.0621 -0.09
129.0699 C10H9+ 1 129.0699 0.18
130.0778 C10H10+ 1 130.0777 0.68
131.0605 C8H7N2+ 2 131.0604 0.73
131.0856 C10H11+ 1 131.0855 0.56
132.057 C9H8O+ 1 132.057 0.1
132.0934 C10H12+ 1 132.0934 0.74
133.0649 C9H9O+ 1 133.0648 0.67
134.0186 C8H6S+ 1 134.0185 0.95
135.0263 C8H7S+ 1 135.0263 0.02
135.0805 C9H11O+ 1 135.0804 0.58
137.0057 C7H5OS+ 1 137.0056 0.64
139.0213 C7H7OS+ 1 139.0212 0.34
141.07 C11H9+ 1 141.0699 0.52
142.0778 C11H10+ 1 142.0777 0.48
143.0606 C9H7N2+ 2 143.0604 1.37
143.0856 C11H11+ 1 143.0855 0.3
144.057 C10H8O+ 1 144.057 -0.04
144.0933 C11H12+ 1 144.0934 -0.43
145.0647 C10H9O+ 1 145.0648 -0.7
145.076 C9H9N2+ 1 145.076 -0.38
145.1013 C11H13+ 1 145.1012 0.85
146.0727 C10H10O+ 1 146.0726 0.57
147.0263 C9H7S+ 1 147.0263 0.22
147.0805 C10H11O+ 1 147.0804 0.13
148.0341 C9H8S+ 1 148.0341 -0.22
149.0421 C9H9S+ 1 149.0419 0.89
149.0963 C10H13O+ 1 149.0961 1.4
150.0136 C8H6OS+ 1 150.0134 1.09
151.0213 C8H7OS+ 1 151.0212 0.51
153.0004 C7H5O2S+ 1 153.0005 -0.57
153.07 C12H9+ 1 153.0699 0.61
154.0777 C12H10+ 1 154.0777 -0.21
155.0856 C12H11+ 1 155.0855 0.21
157.1013 C12H13+ 1 157.1012 0.66
159.0807 C11H11O+ 1 159.0804 1.81
159.0917 C10H11N2+ 2 159.0917 0.35
159.117 C12H15+ 1 159.1168 1.03
161.042 C10H9S+ 1 161.0419 0.08
162.0499 C10H10S+ 1 162.0498 0.97
163.0213 C9H7OS+ 1 163.0212 0.78
165.0369 C9H9OS+ 1 165.0369 0.11
167.0162 C8H7O2S+ 1 167.0161 0.38
168.0934 C13H12+ 1 168.0934 0.23
169.1013 C13H13+ 1 169.1012 0.96
170.1091 C13H14+ 1 170.109 0.34
171.0111 C7H7O3S+ 1 171.011 0.28
173.0418 C11H9S+ 1 173.0419 -0.91
177.0368 C10H9OS+ 1 177.0369 -0.13
181.0319 C9H9O2S+ 1 181.0318 0.79
184.0343 C12H8S+ 1 184.0341 0.96
185.0268 C8H9O3S+ 1 185.0267 0.59
186.0496 C12H10S+ 1 186.0498 -0.71
195.0476 C10H11O2S+ 1 195.0474 0.94
197.0267 C9H9O3S+ 1 197.0267 -0.16
199.0423 C9H11O3S+ 1 199.0423 -0.21
201.1386 C13H17N2+ 1 201.1386 -0.32
203.0369 C8H11O4S+ 1 203.0373 -1.66
213.0581 C10H13O3S+ 1 213.058 0.46
217.0529 C9H13O4S+ 1 217.0529 -0.08
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
51.0228 17452.2 4
53.0022 21611.3 5
53.0386 30494.7 8
55.0179 23937 6
55.0543 85971 23
57.0335 7243.6 1
57.0699 116303 31
58.995 5478.3 1
59.0492 29457.1 8
67.0542 30150.2 8
69.0699 40457.4 11
71.0855 161170.4 44
77.0384 42481 11
78.0464 28578 7
79.0542 208290.5 57
81.0334 5092.1 1
81.0699 53541.5 14
83.0855 7835.6 2
90.0465 19172.7 5
91.0543 309933.7 85
93.0699 76161.5 20
95.0492 125668 34
95.0855 15602.3 4
97.0107 12807.5 3
97.0649 6283.1 1
103.0543 724174.1 198
104.0621 2203990.5 605
105.0448 61284.8 16
105.0699 204952.4 56
107.0492 2034398.5 558
109.0107 58746.2 16
111.0263 192381.9 52
115.0542 83346.3 22
116.0621 151954.1 41
117.0699 619953 170
118.0777 257640.1 70
119.0491 21055.6 5
119.0857 15245 4
120.0571 7550.4 2
121.0107 18455.8 5
121.0649 225912.4 62
123.0264 30054.8 8
125.0056 44135 12
128.062 17793.9 4
129.0699 87358.3 23
130.0778 111565.8 30
131.0605 254417.8 69
131.0856 460509.8 126
132.057 51209.8 14
132.0934 35324.5 9
133.0649 59450.7 16
134.0186 72463.4 19
135.0263 121188.6 33
135.0805 20157 5
137.0057 63364.6 17
139.0213 84774.7 23
141.07 36617.1 10
142.0778 35267.9 9
143.0606 6104.5 1
143.0856 77540.6 21
144.057 13225.9 3
144.0933 7508.2 2
145.0647 15735.7 4
145.076 51910.2 14
145.1013 35106.4 9
146.0727 19108.6 5
147.0263 40816.3 11
147.0805 6059.5 1
148.0341 21079.6 5
149.0421 84763.5 23
149.0963 28971.1 7
150.0136 13400.7 3
151.0213 99985.5 27
153.0004 35979.4 9
153.07 7699.2 2
154.0777 5202.6 1
155.0856 38872.5 10
157.1013 14352.8 3
159.0807 7302.3 2
159.0917 73852.2 20
159.117 4546 1
161.042 12030.3 3
162.0499 4388.5 1
163.0213 30842.3 8
165.0369 19512.9 5
167.0162 395456.3 108
168.0934 41527.6 11
169.1013 6252.7 1
170.1091 6416.5 1
171.0111 3638593.8 999
173.0418 6574.9 1
177.0368 12948.5 3
181.0319 28975.6 7
184.0343 7336.2 2
185.0268 1034762.5 284
186.0496 21302.6 5
195.0476 15344.2 4
197.0267 4123.6 1
199.0423 22239 6
201.1386 17109.9 4
203.0369 14576.6 4
213.0581 4468 1
217.0529 15504.5 4
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