ACCESSION: MSBNK-Eawag-EQ357002
RECORD_TITLE: 10phiC10SPC; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 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$SPLASH: splash10-052s-1930000000-5848eaa9f43f6c95c782
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0178 C3H3O+ 1 55.0178 -0.38
55.0542 C4H7+ 1 55.0542 0.06
57.0699 C4H9+ 1 57.0699 0.41
67.0542 C5H7+ 1 67.0542 -0.1
69.0699 C5H9+ 1 69.0699 0.19
71.0855 C5H11+ 1 71.0855 -0.1
77.0384 C6H5+ 1 77.0386 -2.42
81.0698 C6H9+ 1 81.0699 -0.82
83.0855 C6H11+ 1 83.0855 -0.2
85.1012 C6H13+ 1 85.1012 -0.08
91.0542 C7H7+ 1 91.0542 -0.84
93.0699 C7H9+ 1 93.0699 -0.18
95.0856 C7H11+ 1 95.0855 0.35
97.1012 C7H13+ 1 97.1012 0.24
103.0542 C8H7+ 1 103.0542 -0.26
104.062 C8H8+ 1 104.0621 -0.88
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 -0.2
109.0106 C6H5S+ 1 109.0106 -0.53
109.1012 C8H13+ 1 109.1012 -0.06
115.0538 C9H7+ 1 115.0542 -3.71
116.0621 C9H8+ 1 116.0621 0.33
117.0699 C9H9+ 1 117.0699 0.03
118.0778 C9H10+ 1 118.0777 0.75
119.0855 C9H11+ 1 119.0855 0.11
121.0648 C8H9O+ 1 121.0648 0.24
121.1014 C9H13+ 1 121.1012 1.6
123.0262 C7H7S+ 1 123.0263 -1.04
128.0621 C10H8+ 1 128.0621 0.06
129.0698 C10H9+ 1 129.0699 -0.28
130.0777 C10H10+ 1 130.0777 -0.24
131.0856 C10H11+ 1 131.0855 0.48
132.0572 C9H8O+ 1 132.057 1.47
132.0935 C10H12+ 1 132.0934 1.05
133.0648 C9H9O+ 1 133.0648 0.37
135.0263 C8H7S+ 1 135.0263 0.09
137.0058 C7H5OS+ 1 137.0056 1.74
139.0213 C7H7OS+ 1 139.0212 0.77
143.0857 C11H11+ 1 143.0855 1.21
144.0934 C11H12+ 1 144.0934 0.27
145.1012 C11H13+ 1 145.1012 0.3
146.0726 C10H10O+ 1 146.0726 0.16
146.1091 C11H14+ 1 146.109 0.67
147.0265 C9H7S+ 1 147.0263 1.1
147.0805 C10H11O+ 1 147.0804 0.4
149.0421 C9H9S+ 1 149.0419 1.09
149.0964 C10H13O+ 1 149.0961 2.2
151.0213 C8H7OS+ 1 151.0212 0.51
153.0005 C7H5O2S+ 1 153.0005 0.41
155.0163 C7H7O2S+ 1 155.0161 1.44
156.0934 C12H12+ 1 156.0934 0.63
158.109 C12H14+ 1 158.109 -0.26
159.0919 C10H11N2+ 2 159.0917 1.16
159.1169 C12H15+ 1 159.1168 0.27
161.0421 C10H9S+ 1 161.0419 0.88
161.0962 C11H13O+ 1 161.0961 0.8
163.0215 C9H7OS+ 1 163.0212 1.52
163.0577 C10H11S+ 1 163.0576 0.93
165.0369 C9H9OS+ 1 165.0369 0.35
167.0161 C8H7O2S+ 1 167.0161 -0.28
169.0318 C8H9O2S+ 1 169.0318 0.14
171.0111 C7H7O3S+ 1 171.011 0.17
172.0335 C11H8S+ 1 172.0341 -3.68
173.042 C11H9S+ 1 173.0419 0.59
177.0368 C10H9OS+ 1 177.0369 -0.07
179.0525 C10H11OS+ 1 179.0525 0.15
181.0317 C9H9O2S+ 1 181.0318 -0.31
183.0475 C9H11O2S+ 1 183.0474 0.23
185.0268 C8H9O3S+ 1 185.0267 0.48
187.0576 C12H11S+ 1 187.0576 0.23
191.0525 C11H11OS+ 1 191.0525 0.04
195.0475 C10H11O2S+ 1 195.0474 0.48
196.1249 C15H16+ 1 196.1247 1.42
197.0269 C9H9O3S+ 1 197.0267 0.85
199.0424 C9H11O3S+ 1 199.0423 0.44
201.1638 C15H21+ 1 201.1638 0.26
203.0374 C8H11O4S+ 1 203.0373 0.76
205.0682 C12H13OS+ 1 205.0682 -0.01
209.0632 C11H13O2S+ 1 209.0631 0.64
211.0426 C10H11O3S+ 1 211.0423 1.41
213.0581 C10H13O3S+ 1 213.058 0.46
217.053 C9H13O4S+ 1 217.0529 0.34
223.0789 C12H15O2S+ 1 223.0787 0.73
227.0737 C11H15O3S+ 1 227.0736 0.34
231.0686 C10H15O4S+ 1 231.0686 0.32
239.0888 C16H15S+ 1 239.0889 -0.58
241.0894 C12H17O3S+ 1 241.0893 0.41
245.0845 C11H17O4S+ 1 245.0842 1.08
247.1151 C15H19OS+ 1 247.1151 0.07
251 C11H7O5S+ 1 251.0009 -3.31
259.0997 C12H19O4S+ 1 259.0999 -0.57
265.1258 C15H21O2S+ 1 265.1257 0.5
283.1364 C15H23O3S+ 1 283.1362 0.49
293.1217 C16H21O3S+ 1 293.1206 3.85
301.147 C15H25O4S+ 1 301.1468 0.54
311.1311 C16H23O4S+ 1 311.1312 -0.12
329.1419 C16H25O5S+ 1 329.1417 0.42
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
55.0178 3072.3 1
55.0542 15082.6 4
57.0699 1044328.3 341
67.0542 34770.2 11
69.0699 19291 6
71.0855 440268.1 144
77.0384 3264 1
81.0698 43106.8 14
83.0855 21493.9 7
85.1012 268163.9 87
91.0542 53724.8 17
93.0699 5061.5 1
95.0856 72206.1 23
97.1012 31437.6 10
103.0542 15755.8 5
104.062 17880 5
105.0699 58985.9 19
107.0491 43248.5 14
109.0106 3694.8 1
109.1012 71133.6 23
115.0538 6163.5 2
116.0621 20358.5 6
117.0699 181618.6 59
118.0778 16298.8 5
119.0855 32905.1 10
121.0648 16224.1 5
121.1014 3889.9 1
123.0262 40578.7 13
128.0621 3319.7 1
129.0698 15762.2 5
130.0777 36094.6 11
131.0856 392721.2 128
132.0572 3590.9 1
132.0935 16453.6 5
133.0648 4417.8 1
135.0263 58818.6 19
137.0058 31269.4 10
139.0213 44007.4 14
143.0857 14609.1 4
144.0934 141312.6 46
145.1012 469423.1 153
146.0726 18391.7 6
146.1091 5114.9 1
147.0265 28603.7 9
147.0805 15094 4
149.0421 109447.3 35
149.0964 6581.7 2
151.0213 220590.5 72
153.0005 165093.7 54
155.0163 14806.6 4
156.0934 7749 2
158.109 37016.1 12
159.0919 18032.8 5
159.1169 177404.7 58
161.0421 29341.3 9
161.0962 4971.4 1
163.0215 12040.2 3
163.0577 120768 39
165.0369 151492.5 49
167.0161 35824 11
169.0318 90703.5 29
171.0111 704481.1 230
172.0335 3932.4 1
173.042 59909.6 19
177.0368 33729.3 11
179.0525 40035.3 13
181.0317 54237.1 17
183.0475 4962.4 1
185.0268 3053967.5 999
187.0576 50814.1 16
191.0525 96489.5 31
195.0475 596573.2 195
196.1249 8220.4 2
197.0269 21836.2 7
199.0424 1840009.8 601
201.1638 99888.6 32
203.0374 38336.6 12
205.0682 71147.5 23
209.0632 586111.9 191
211.0426 40113.9 13
213.0581 1337775.1 437
217.053 55427.2 18
223.0789 158404 51
227.0737 675638.1 221
231.0686 124554 40
239.0888 5176.6 1
241.0894 259970.7 85
245.0845 83440.1 27
247.1151 61741 20
251 5752.2 1
259.0997 32435.8 10
265.1258 58620.7 19
283.1364 116314.9 38
293.1217 27063.4 8
301.147 18540 6
311.1311 107077.2 35
329.1419 420068 137
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