ACCESSION: MSBNK-Eawag-EQ357004
RECORD_TITLE: 10phiC10SPC; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 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$SPLASH: splash10-0kmi-1900000000-bf4c44e9109aa49cec1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.03
51.0228 C4H3+ 1 51.0229 -2.09
53.0023 C3HO+ 1 53.0022 1.3
53.0386 C4H5+ 1 53.0386 0.06
55.0179 C3H3O+ 1 55.0178 0.52
55.0543 C4H7+ 1 55.0542 0.42
57.0699 C4H9+ 1 57.0699 0.41
58.995 C2H3S+ 1 58.995 -0.13
63.0227 C5H3+ 1 63.0229 -3.59
65.0386 C5H5+ 1 65.0386 0.36
67.0542 C5H7+ 1 67.0542 0.05
67.9894 C3O2+ 1 67.9893 1.02
69.0335 C4H5O+ 1 69.0335 0.27
69.0699 C5H9+ 1 69.0699 -0.24
71.0855 C5H11+ 1 71.0855 -0.1
77.0384 C6H5+ 1 77.0386 -1.64
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 0.04
81.0334 C5H5O+ 1 81.0335 -0.76
81.0699 C6H9+ 1 81.0699 0.16
83.0856 C6H11+ 1 83.0855 0.88
85.1012 C6H13+ 1 85.1012 0.51
90.0463 C7H6+ 1 90.0464 -1.57
91.0543 C7H7+ 1 91.0542 0.59
93.07 C7H9+ 1 93.0699 0.79
95.0492 C6H7O+ 1 95.0491 0.62
95.0855 C7H11+ 1 95.0855 0.03
103.0543 C8H7+ 1 103.0542 0.32
104.0621 C8H8+ 1 104.0621 0.18
105.0447 C6H5N2+ 1 105.0447 -0.52
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.27
109.0107 C6H5S+ 1 109.0106 0.57
109.1012 C8H13+ 1 109.1012 0.21
111.0263 C6H7S+ 1 111.0263 0.29
115.0543 C9H7+ 1 115.0542 0.9
116.0621 C9H8+ 1 116.0621 0.42
117.0699 C9H9+ 1 117.0699 0.37
118.0416 C8H6O+ 1 118.0413 2.15
118.0777 C9H10+ 1 118.0777 0.15
119.0493 C8H7O+ 1 119.0491 1.17
119.0857 C9H11+ 1 119.0855 1.45
120.057 C8H8O+ 1 120.057 0.2
121.0648 C8H9O+ 1 121.0648 0.24
123.0263 C7H7S+ 1 123.0263 -0.39
125.0057 C6H5OS+ 1 125.0056 0.7
128.062 C10H8+ 1 128.0621 -0.17
129.0699 C10H9+ 1 129.0699 0.18
130.0778 C10H10+ 1 130.0777 0.83
131.0604 C8H7N2+ 2 131.0604 0.42
131.0856 C10H11+ 1 131.0855 0.56
132.057 C9H8O+ 1 132.057 0.33
132.0934 C10H12+ 1 132.0934 0.52
133.0649 C9H9O+ 1 133.0648 0.82
134.0185 C8H6S+ 1 134.0185 0.06
135.0263 C8H7S+ 1 135.0263 0.24
135.0805 C9H11O+ 1 135.0804 0.29
137.0057 C7H5OS+ 1 137.0056 0.86
139.0212 C7H7OS+ 1 139.0212 0.13
141.07 C11H9+ 1 141.0699 0.66
142.0778 C11H10+ 1 142.0777 0.55
143.0604 C9H7N2+ 2 143.0604 -0.1
143.0856 C11H11+ 1 143.0855 0.72
144.0934 C11H12+ 1 144.0934 0.61
145.0761 C9H9N2+ 2 145.076 0.66
145.1013 C11H13+ 1 145.1012 0.64
146.0728 C10H10O+ 1 146.0726 1.05
146.109 C11H14+ 1 146.109 -0.08
147.0263 C9H7S+ 1 147.0263 -0.05
147.0805 C10H11O+ 1 147.0804 0.74
148.0342 C9H8S+ 1 148.0341 0.18
149.0056 C8H5OS+ 1 149.0056 0.25
149.042 C9H9S+ 1 149.0419 0.42
149.096 C10H13O+ 1 149.0961 -0.68
150.0134 C8H6OS+ 1 150.0134 0.29
151.0213 C8H7OS+ 1 151.0212 0.38
153.0005 C7H5O2S+ 1 153.0005 0.28
154.0776 C12H10+ 1 154.0777 -0.66
155.0855 C12H11+ 1 155.0855 0.02
156.0935 C12H12+ 1 156.0934 0.76
158.1091 C12H14+ 1 158.109 0.49
159.0917 C10H11N2+ 2 159.0917 0.35
159.1169 C12H15+ 1 159.1168 0.71
161.042 C10H9S+ 1 161.0419 0.01
163.0213 C9H7OS+ 1 163.0212 0.48
163.0575 C10H11S+ 1 163.0576 -0.84
163.112 C11H15O+ 1 163.1117 1.71
165.037 C9H9OS+ 1 165.0369 0.71
167.0162 C8H7O2S+ 1 167.0161 0.62
169.0316 C8H9O2S+ 1 169.0318 -0.93
169.1013 C13H13+ 1 169.1012 0.61
171.0111 C7H7O3S+ 1 171.011 0.34
172.034 C11H8S+ 1 172.0341 -0.83
173.0422 C11H9S+ 1 173.0419 1.57
173.1076 C11H13N2+ 2 173.1073 1.76
177.0369 C10H9OS+ 1 177.0369 0.5
179.0527 C10H11OS+ 1 179.0525 0.94
181.032 C9H9O2S+ 1 181.0318 1.18
185.0268 C8H9O3S+ 1 185.0267 0.59
187.0579 C12H11S+ 1 187.0576 1.62
187.1231 C12H15N2+ 2 187.123 0.67
191.0528 C11H11OS+ 1 191.0525 1.45
195.0475 C10H11O2S+ 1 195.0474 0.53
199.0424 C9H11O3S+ 1 199.0423 0.49
203.037 C8H11O4S+ 1 203.0373 -1.02
213.0582 C10H13O3S+ 1 213.058 0.79
227.0737 C11H15O3S+ 1 227.0736 0.08
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
50.015 4638.5 1
51.0228 3833.8 1
53.0023 19773.4 7
53.0386 16578.3 6
55.0179 5728.4 2
55.0543 101299.6 37
57.0699 842398.9 309
58.995 6274.2 2
63.0227 3458.8 1
65.0386 13010.1 4
67.0542 89649.4 32
67.9894 3851.1 1
69.0335 16848.7 6
69.0699 55712.3 20
71.0855 98849.8 36
77.0384 34943.1 12
78.0464 21069.6 7
79.0542 122032.1 44
81.0334 3914.6 1
81.0699 57291.7 21
83.0856 6485 2
85.1012 16424.3 6
90.0463 3415.2 1
91.0543 339407.2 124
93.07 45955.7 16
95.0492 60300.8 22
95.0855 51264.4 18
103.0543 470887.9 172
104.0621 1316938.8 483
105.0447 33424.3 12
105.0699 174113.6 63
107.0492 1058508 388
109.0107 130737 47
109.1012 24346.1 8
111.0263 144334.9 52
115.0543 62080.9 22
116.0621 134178.2 49
117.0699 557063.7 204
118.0416 14814.7 5
118.0777 190729.9 70
119.0493 13947.7 5
119.0857 19926.4 7
120.057 5740.7 2
121.0648 173166.8 63
123.0263 45324.6 16
125.0057 52312.5 19
128.062 29442 10
129.0699 223955.7 82
130.0778 231784.9 85
131.0604 150447.3 55
131.0856 335432.5 123
132.057 30971.1 11
132.0934 49610.3 18
133.0649 31524.1 11
134.0185 113377.2 41
135.0263 171130.8 62
135.0805 19328.6 7
137.0057 83916.5 30
139.0212 94241.1 34
141.07 20807.6 7
142.0778 38713.1 14
143.0604 4413.3 1
143.0856 68722.8 25
144.0934 104800 38
145.0761 46220.4 16
145.1013 195595 71
146.0728 17321.7 6
146.109 12889.1 4
147.0263 49919.4 18
147.0805 29916.6 10
148.0342 67522.9 24
149.0056 25240.6 9
149.042 97351.7 35
149.096 28466.8 10
150.0134 18121.7 6
151.0213 146266.3 53
153.0005 77183.1 28
154.0776 13882.1 5
155.0855 7139 2
156.0935 24999.2 9
158.1091 5077.1 1
159.0917 77331.2 28
159.1169 21781 7
161.042 25902.9 9
163.0213 19416.1 7
163.0575 27195.9 9
163.112 13798.8 5
165.037 43625.7 16
167.0162 320567.2 117
169.0316 3834.7 1
169.1013 3788 1
171.0111 2721771.2 999
172.034 26656.7 9
173.0422 17274.8 6
173.1076 28936.7 10
177.0369 16717.4 6
179.0527 5695.6 2
181.032 21930.5 8
185.0268 951578.7 349
187.0579 4715.9 1
187.1231 7503 2
191.0528 17478 6
195.0475 16153 5
199.0424 29570.8 10
203.037 6637.1 2
213.0582 6196.5 2
227.0737 3602.1 1
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