ACCESSION: MSBNK-Eawag-EQ357106
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 90; 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 90 (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: splash10-0pb9-4900000000-df053746d1bacfde1215
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -0.32
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.44
53.9976 C2NO+ 1 53.9974 2.22
55.0179 C3H3O+ 1 55.0178 0.16
55.0543 C4H7+ 1 55.0542 0.42
57.0699 C4H9+ 1 57.0699 0.41
58.995 C2H3S+ 1 58.995 -0.81
59.0492 C3H7O+ 1 59.0491 0.32
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 0.05
66.0464 C5H6+ 1 66.0464 -0.33
67.0543 C5H7+ 1 67.0542 0.8
68.9793 C3HS+ 1 68.9793 0.04
69.0698 C5H9+ 1 69.0699 -0.68
71.0855 C5H11+ 1 71.0855 -0.8
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 -0.08
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.16
83.0491 C5H7O+ 1 83.0491 -0.14
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 0.2
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.14
94.0413 C6H6O+ 1 94.0413 0.04
95.0492 C6H7O+ 1 95.0491 0.2
97.0108 C5H5S+ 1 97.0106 1.57
102.0464 C8H6+ 1 102.0464 -0.31
103.0542 C8H7+ 1 103.0542 0.23
104.0621 C8H8+ 1 104.0621 0.08
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 -0.01
109.0107 C6H5S+ 1 109.0106 0.76
109.0648 C7H9O+ 1 109.0648 0.26
111.0263 C6H7S+ 1 111.0263 0.2
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.24
117.0699 C9H9+ 1 117.0699 0.11
118.0413 C8H6O+ 1 118.0413 -0.31
118.0777 C9H10+ 1 118.0777 0.15
119.0491 C8H7O+ 1 119.0491 -0.6
119.0851 C9H11+ 1 119.0855 -3.58
120.057 C8H8O+ 1 120.057 0.36
121.0106 C7H5S+ 1 121.0106 -0.56
121.0649 C8H9O+ 1 121.0648 0.48
123.0265 C7H7S+ 1 123.0263 1.32
125.0056 C6H5OS+ 1 125.0056 0.14
128.0621 C10H8+ 1 128.0621 0.3
129.0699 C10H9+ 1 129.0699 -0.13
130.0778 C10H10+ 1 130.0777 0.68
131.0494 C9H7O+ 1 131.0491 1.67
131.0604 C8H7N2+ 2 131.0604 0.42
131.0856 C10H11+ 1 131.0855 0.33
132.057 C9H8O+ 1 132.057 -0.05
133.0647 C9H9O+ 1 133.0648 -0.76
134.0185 C8H6S+ 1 134.0185 0.06
135.0263 C8H7S+ 1 135.0263 0.02
137.0055 C7H5OS+ 1 137.0056 -0.24
139.0212 C7H7OS+ 1 139.0212 0.13
141.0699 C11H9+ 1 141.0699 0.02
142.078 C11H10+ 1 142.0777 1.96
143.0606 C9H7N2+ 2 143.0604 1.78
143.0857 C11H11+ 1 143.0855 1.21
144.0939 C11H12+ 1 144.0934 3.87
145.0647 C10H9O+ 1 145.0648 -0.91
145.101 C11H13+ 1 145.1012 -1.49
147.0262 C9H7S+ 1 147.0263 -0.46
148.0342 C9H8S+ 1 148.0341 0.39
151.0213 C8H7OS+ 1 151.0212 0.71
151.9927 C7H4O2S+ 1 151.9927 0.45
152.0617 C12H8+ 1 152.0621 -2.05
153.0699 C12H9+ 1 153.0699 -0.11
154.0779 C12H10+ 1 154.0777 1.09
155.0604 C10H7N2+ 2 155.0604 0.16
155.0855 C12H11+ 1 155.0855 0.02
159.0914 C10H11N2+ 1 159.0917 -1.54
165.0695 C13H9+ 1 165.0699 -2.4
167.0159 C8H7O2S+ 1 167.0161 -1.36
167.0855 C13H11+ 1 167.0855 -0.4
171.0111 C7H7O3S+ 1 171.011 0.17
171.026 C11H7S+ 1 171.0263 -1.86
184.0345 C12H8S+ 1 184.0341 2.32
185.042 C12H9S+ 1 185.0419 0.28
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
50.0151 23822.9 9
51.0229 45785.6 18
53.0022 24151.8 9
53.0386 332018.6 132
53.9976 3696.3 1
55.0179 73288.8 29
55.0543 95400.8 38
57.0699 38536.2 15
58.995 4509.5 1
59.0492 7035.6 2
63.0229 3701.4 1
65.0386 48283.3 19
66.0464 12753.4 5
67.0543 35906.7 14
68.9793 3729.3 1
69.0698 16184.7 6
71.0855 5503.2 2
77.0385 237057.1 94
78.0464 510127.3 203
79.0542 779894.4 311
81.0335 62775.7 25
81.0699 25620 10
83.0491 3163.8 1
89.0386 40240.8 16
90.0464 56302.1 22
91.0543 829924 331
93.0699 32090.9 12
94.0413 20601.2 8
95.0492 1356128.9 542
97.0108 27243 10
102.0464 37363.6 14
103.0542 954855.1 381
104.0621 1999580.2 799
105.0448 757877.2 303
105.0699 123620.8 49
107.0491 2498186.2 999
109.0107 74077.6 29
109.0648 4074.6 1
111.0263 41045.2 16
115.0543 432425.9 172
116.0621 241395.4 96
117.0699 698026.2 279
118.0413 5595.4 2
118.0777 71787.2 28
119.0491 5050.2 2
119.0851 3338.3 1
120.057 16248 6
121.0106 7362.4 2
121.0649 54958.4 21
123.0265 3537.2 1
125.0056 15483.4 6
128.0621 76104.6 30
129.0699 173911.7 69
130.0778 36878.5 14
131.0494 29646.6 11
131.0604 51629.9 20
131.0856 150768.4 60
132.057 13470.8 5
133.0647 17001.1 6
134.0185 104444.8 41
135.0263 21855 8
137.0055 13013.7 5
139.0212 4304.3 1
141.0699 40266.5 16
142.078 17293.1 6
143.0606 3577.8 1
143.0857 27929.5 11
144.0939 2976 1
145.0647 5458.6 2
145.101 4934.7 1
147.0262 37222.9 14
148.0342 4674.1 1
151.0213 6013.5 2
151.9927 4080.7 1
152.0617 4686.8 1
153.0699 21408 8
154.0779 5013.1 2
155.0604 3475.2 1
155.0855 17134.8 6
159.0914 11411.9 4
165.0695 5120.7 2
167.0159 6892.1 2
167.0855 14221.2 5
171.0111 481481 192
171.026 30005.8 11
184.0345 5772.8 2
185.042 14634.9 5
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