ACCESSION: MSBNK-Eawag-EQ357105
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 75; 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 75 (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: splash10-0zmi-2900000000-271458fd2b9a0ca1d774
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -2.43
51.0229 C4H3+ 1 51.0229 -0.91
53.0022 C3HO+ 1 53.0022 -0.02
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 1.48
55.0178 C3H3O+ 1 55.0178 -0.38
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 0.23
58.9951 C2H3S+ 1 58.995 1.06
59.0492 C3H7O+ 1 59.0491 0.49
63.0228 C5H3+ 1 63.0229 -1.21
65.0385 C5H5+ 1 65.0386 -0.56
67.0542 C5H7+ 1 67.0542 0.2
69.0698 C5H9+ 1 69.0699 -0.68
71.0855 C5H11+ 1 71.0855 -0.24
77.0385 C6H5+ 1 77.0386 -1.25
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 -0.21
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 0.29
89.0387 C7H5+ 1 89.0386 1.61
90.0464 C7H6+ 1 90.0464 -0.02
91.0543 C7H7+ 1 91.0542 0.37
93.0699 C7H9+ 1 93.0699 0.04
94.0413 C6H6O+ 1 94.0413 0.25
95.0492 C6H7O+ 1 95.0491 0.2
97.0107 C5H5S+ 1 97.0106 0.23
97.065 C6H9O+ 1 97.0648 1.84
102.0464 C8H6+ 1 102.0464 0.18
103.0543 C8H7+ 1 103.0542 0.32
104.0621 C8H8+ 1 104.0621 0.08
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.41
107.0491 C7H7O+ 1 107.0491 0.08
109.0107 C6H5S+ 1 109.0106 0.21
111.0263 C6H7S+ 1 111.0263 0.11
115.0543 C9H7+ 1 115.0542 0.46
116.0621 C9H8+ 1 116.0621 0.16
117.0699 C9H9+ 1 117.0699 0.11
118.0413 C8H6O+ 1 118.0413 -0.31
118.0777 C9H10+ 1 118.0777 -0.1
119.0492 C8H7O+ 1 119.0491 0.58
120.057 C8H8O+ 1 120.057 0.36
121.0648 C8H9O+ 1 121.0648 0.4
123.0263 C7H7S+ 1 123.0263 -0.06
125.0057 C6H5OS+ 1 125.0056 0.7
128.062 C10H8+ 1 128.0621 -0.09
129.0699 C10H9+ 1 129.0699 0.34
130.0778 C10H10+ 1 130.0777 0.6
131.0492 C9H7O+ 1 131.0491 0.75
131.0604 C8H7N2+ 2 131.0604 0.42
131.0856 C10H11+ 1 131.0855 0.48
132.0571 C9H8O+ 1 132.057 1.01
132.0937 C10H12+ 1 132.0934 2.94
133.0649 C9H9O+ 1 133.0648 0.59
134.0185 C8H6S+ 1 134.0185 0.2
135.0263 C8H7S+ 1 135.0263 0.09
135.0803 C9H11O+ 1 135.0804 -1.42
137.0056 C7H5OS+ 1 137.0056 0.06
139.0211 C7H7OS+ 1 139.0212 -0.66
141.0698 C11H9+ 1 141.0699 -0.54
142.0777 C11H10+ 1 142.0777 -0.29
143.0855 C11H11+ 1 143.0855 0.02
144.0571 C10H8O+ 1 144.057 1.07
144.0935 C11H12+ 1 144.0934 0.96
145.0648 C10H9O+ 1 145.0648 -0.15
145.076 C9H9N2+ 2 145.076 -0.1
145.1012 C11H13+ 1 145.1012 0.3
146.0725 C10H10O+ 1 146.0726 -0.73
147.0263 C9H7S+ 1 147.0263 0.22
147.0804 C10H11O+ 1 147.0804 -0.62
148.0341 C9H8S+ 1 148.0341 -0.02
148.0517 C9H8O2+ 1 148.0519 -0.95
149.042 C9H9S+ 1 149.0419 0.62
149.0957 C10H13O+ 1 149.0961 -2.49
150.0137 C8H6OS+ 1 150.0134 1.82
151.0213 C8H7OS+ 1 151.0212 0.38
151.9928 C7H4O2S+ 1 151.9927 0.65
153.0006 C7H5O2S+ 1 153.0005 0.48
153.0701 C12H9+ 1 153.0699 1.39
154.0778 C12H10+ 1 154.0777 0.7
155.0855 C12H11+ 1 155.0855 -0.43
157.1012 C12H13+ 1 157.1012 0.08
159.0916 C10H11N2+ 2 159.0917 -0.22
161.042 C10H9S+ 1 161.0419 0.08
165.0369 C9H9OS+ 1 165.0369 0.47
165.0701 C13H9+ 1 165.0699 1.23
167.0162 C8H7O2S+ 1 167.0161 0.38
167.0854 C13H11+ 1 167.0855 -0.82
168.0931 C13H12+ 1 168.0934 -1.62
171.0111 C7H7O3S+ 1 171.011 0.28
181.0315 C9H9O2S+ 1 181.0318 -1.81
185.0268 C8H9O3S+ 1 185.0267 0.59
185.0419 C12H9S+ 1 185.0419 -0.1
186.0502 C12H10S+ 1 186.0498 2.35
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
50.015 5575.3 1
51.0229 22310.7 7
53.0022 23212.7 7
53.0386 164423 55
53.9975 4317.5 1
55.0178 38165.7 12
55.0542 107496 36
57.0699 84938.6 28
58.9951 3908.8 1
59.0492 21698.6 7
63.0228 4478.5 1
65.0385 20025.8 6
67.0542 36346 12
69.0698 24114 8
71.0855 47350.5 16
77.0385 111840.2 37
78.0464 170655 57
79.0542 604191.9 205
81.0335 19004.3 6
81.0699 42699.9 14
89.0387 4513.9 1
90.0464 18803.1 6
91.0543 607360.8 206
93.0699 57558 19
94.0413 14671.3 4
95.0492 589007.7 199
97.0107 24532.7 8
97.065 6673.1 2
102.0464 17405.4 5
103.0543 987709.3 335
104.0621 2459426 834
105.0448 301021.3 102
105.0699 178567.5 60
107.0491 2942851.8 999
109.0107 84817.8 28
111.0263 119456 40
115.0543 243406.4 82
116.0621 238469.8 80
117.0699 711580.2 241
118.0413 15838.3 5
118.0777 163386.7 55
119.0492 17629.7 5
120.057 14890.2 5
121.0648 143441.9 48
123.0263 24451.5 8
125.0057 35881.4 12
128.062 37879.5 12
129.0699 143148.8 48
130.0778 86105.1 29
131.0492 16739.6 5
131.0604 184175.1 62
131.0856 315769.7 107
132.0571 39554 13
132.0937 3751.1 1
133.0649 32259.5 10
134.0185 112467.6 38
135.0263 62324.6 21
135.0803 4739.6 1
137.0056 43246.4 14
139.0211 32323.6 10
141.0698 38930.2 13
142.0777 27243.9 9
143.0855 60110.2 20
144.0571 12931.4 4
144.0935 5206.3 1
145.0648 19584 6
145.076 20863.6 7
145.1012 21368.7 7
146.0725 5917 2
147.0263 36063.5 12
147.0804 3685 1
148.0341 19965.3 6
148.0517 3532.1 1
149.042 17462 5
149.0957 5433.2 1
150.0137 11414.9 3
151.0213 49407.1 16
151.9928 5818.1 1
153.0006 13238.7 4
153.0701 20628.4 7
154.0778 4629.7 1
155.0855 22691.3 7
157.1012 5872.6 1
159.0916 33194.8 11
161.042 5460.7 1
165.0369 5340.8 1
165.0701 4826.6 1
167.0162 75088.3 25
167.0854 20534.1 6
168.0931 3904.3 1
171.0111 1777581.1 603
181.0315 4403.9 1
185.0268 91537.3 31
185.0419 14673.9 4
186.0502 3666.7 1
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