ACCESSION: MSBNK-Eawag-EQ357102
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-000j-0910000000-358873e41706963fdc02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0542 C4H7+ 1 55.0542 -0.12
57.0334 C3H5O+ 1 57.0335 -1.6
57.0699 C4H9+ 1 57.0699 -0.12
58.995 C2H3S+ 1 58.995 0.38
59.0492 C3H7O+ 1 59.0491 0.49
67.0542 C5H7+ 1 67.0542 -0.55
69.0699 C5H9+ 1 69.0699 0.19
71.0855 C5H11+ 1 71.0855 -0.1
77.0384 C6H5+ 1 77.0386 -2.03
79.0542 C6H7+ 1 79.0542 -0.59
81.0699 C6H9+ 1 81.0699 -0.21
83.0855 C6H11+ 1 83.0855 -0.44
91.0542 C7H7+ 1 91.0542 -0.73
95.0856 C7H11+ 1 95.0855 0.88
97.0648 C6H9O+ 1 97.0648 0.5
97.1012 C7H13+ 1 97.1012 -0.07
99.0805 C6H11O+ 1 99.0804 0.59
103.0542 C8H7+ 1 103.0542 -0.26
104.0618 C8H8+ 1 104.0621 -2.8
105.0698 C8H9+ 1 105.0699 -0.73
107.0491 C7H7O+ 1 107.0491 -0.39
115.0542 C9H7+ 1 115.0542 -0.41
116.062 C9H8+ 1 116.0621 -0.45
117.0699 C9H9+ 1 117.0699 -0.06
118.0776 C9H10+ 1 118.0777 -0.69
119.0857 C9H11+ 1 119.0855 1.03
121.0648 C8H9O+ 1 121.0648 -0.01
123.0262 C7H7S+ 1 123.0263 -0.71
129.0696 C10H9+ 1 129.0699 -1.83
130.0778 C10H10+ 1 130.0777 0.45
131.0856 C10H11+ 1 131.0855 0.33
132.0569 C9H8O+ 1 132.057 -0.5
132.0934 C10H12+ 1 132.0934 0.74
133.0649 C9H9O+ 1 133.0648 1.04
135.0263 C8H7S+ 1 135.0263 -0.13
137.0056 C7H5OS+ 1 137.0056 -0.02
139.0213 C7H7OS+ 1 139.0212 0.27
141.07 C11H9+ 1 141.0699 1.02
143.0858 C11H11+ 1 143.0855 1.77
145.1011 C11H13+ 1 145.1012 -0.18
147.0261 C9H7S+ 1 147.0263 -1.41
149.042 C9H9S+ 1 149.0419 0.42
151.0212 C8H7OS+ 1 151.0212 0.18
153.0005 C7H5O2S+ 1 153.0005 0.02
155.0163 C7H7O2S+ 1 155.0161 1.12
157.1012 C12H13+ 1 157.1012 0.47
159.0805 C11H11O+ 1 159.0804 0.49
159.0916 C10H11N2+ 2 159.0917 -0.6
161.042 C10H9S+ 1 161.0419 0.08
163.0212 C9H7OS+ 1 163.0212 -0.26
163.0576 C10H11S+ 1 163.0576 -0.23
165.0369 C9H9OS+ 1 165.0369 0.47
167.0161 C8H7O2S+ 1 167.0161 -0.46
167.0852 C13H11+ 1 167.0855 -1.72
168.0935 C13H12+ 1 168.0934 0.64
169.0319 C8H9O2S+ 1 169.0318 0.96
169.1015 C13H13+ 1 169.1012 1.85
170.1089 C13H14+ 1 170.109 -0.3
171.0111 C7H7O3S+ 1 171.011 0.17
172.0345 C11H8S+ 1 172.0341 2.37
172.1247 C13H16+ 1 172.1247 0.05
173.1325 C13H17+ 1 173.1325 0.36
174.1405 C13H18+ 1 174.1403 1.14
175.0579 C11H11S+ 1 175.0576 1.95
177.0372 C10H9OS+ 1 177.0369 1.68
177.0733 C11H13S+ 1 177.0732 0.35
179.0525 C10H11OS+ 1 179.0525 -0.01
181.0317 C9H9O2S+ 1 181.0318 -0.15
183.1168 C14H15+ 1 183.1168 0.07
184.1247 C14H16+ 1 184.1247 0.32
185.0267 C8H9O3S+ 1 185.0267 0.26
186.0498 C12H10S+ 1 186.0498 0.04
187.0576 C12H11S+ 1 187.0576 0.28
191.144 C13H19O+ 1 191.143 4.8
193.0677 C11H13OS+ 1 193.0682 -2.4
195.0475 C10H11O2S+ 1 195.0474 0.48
197.0267 C9H9O3S+ 1 197.0267 0.3
199.0424 C9H11O3S+ 1 199.0423 0.29
201.0732 C13H13S+ 1 201.0732 -0.14
201.1387 C13H17N2+ 1 201.1386 0.52
203.0373 C8H11O4S+ 1 203.0373 0.31
211.0576 C14H11S+ 1 211.0576 -0.13
213.058 C10H13O3S+ 1 213.058 0.23
217.0529 C9H13O4S+ 1 217.0529 -0.08
219.0839 C13H15OS+ 1 219.0838 0.4
229.0683 C14H13OS+ 1 229.0682 0.64
231.0686 C10H15O4S+ 1 231.0686 0.28
237.0944 C13H17O2S+ 1 237.0944 -0.03
247.0788 C14H15O2S+ 1 247.0787 0.21
255.105 C13H19O3S+ 1 255.1049 0.27
265.089 C14H17O3S+ 1 265.0893 -0.95
273.1153 C13H21O4S+ 1 273.1155 -0.87
283.0999 C14H19O4S+ 1 283.0999 -0.02
301.1105 C14H21O5S+ 1 301.1104 0.36
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
55.0542 17663.3 3
57.0334 12354.3 2
57.0699 151691.2 29
58.995 17869.8 3
59.0492 28127.8 5
67.0542 13136.1 2
69.0699 79359 15
71.0855 647379.6 127
77.0384 15441.5 3
79.0542 6005.3 1
81.0699 55786.7 11
83.0855 25912.7 5
91.0542 53591.5 10
95.0856 7606.5 1
97.0648 37954.6 7
97.1012 6843 1
99.0805 7580.1 1
103.0542 20528.7 4
104.0618 50295.8 9
105.0698 32639.1 6
107.0491 107872.9 21
115.0542 7103.2 1
116.062 24512.8 4
117.0699 423632 83
118.0776 25439.4 5
119.0857 5813.6 1
121.0648 7721.3 1
123.0262 42635.4 8
129.0696 5729.3 1
130.0778 36255.8 7
131.0856 429512.9 84
132.0569 27008.9 5
132.0934 6532.8 1
133.0649 16073.5 3
135.0263 92963.8 18
137.0056 36201 7
139.0213 100582.9 19
141.07 7394.2 1
143.0858 17505.5 3
145.1011 5860.4 1
147.0261 27571.5 5
149.042 92882.2 18
151.0212 193063.2 38
153.0005 91490.9 18
155.0163 21188.5 4
157.1012 5998.7 1
159.0805 12026.2 2
159.0916 7724.7 1
161.042 24947.5 4
163.0212 51117.9 10
163.0576 20318.9 4
165.0369 74124 14
167.0161 104589.1 20
167.0852 6319.1 1
168.0935 71378.9 14
169.0319 8094.8 1
169.1015 6989.7 1
170.1089 27369.1 5
171.0111 1330017.6 262
172.0345 11055.1 2
172.1247 106097.2 20
173.1325 436812.7 86
174.1405 15707.5 3
175.0579 8115.1 1
177.0372 22737.8 4
177.0733 48690.8 9
179.0525 52014.4 10
181.0317 179715.2 35
183.1168 21612.3 4
184.1247 41385.6 8
185.0267 5054653 999
186.0498 27312.9 5
187.0576 24328.4 4
191.144 9515.6 1
193.0677 23062.2 4
195.0475 463370.5 91
197.0267 49079.3 9
199.0424 2707817.2 535
201.0732 149458.4 29
201.1387 36409.8 7
203.0373 91249.8 18
211.0576 13355.8 2
213.058 948275.4 187
217.0529 69629.5 13
219.0839 195483.5 38
229.0683 7144.2 1
231.0686 96506 19
237.0944 200753.6 39
247.0788 64657.4 12
255.105 292693.7 57
265.089 67785.4 13
273.1153 35124.3 6
283.0999 359955.4 71
301.1105 979622.1 193
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