ACCESSION: MSBNK-Eawag-EQ357005
RECORD_TITLE: 10phiC10SPC; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 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$SPLASH: splash10-0zmi-2900000000-bf76ae2a19c225d8f8f6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.43
51.0228 C4H3+ 1 51.0229 -1.5
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.18
55.0179 C3H3O+ 1 55.0178 0.16
55.0543 C4H7+ 1 55.0542 0.61
57.0699 C4H9+ 1 57.0699 0.41
58.995 C2H3S+ 1 58.995 0.21
65.0386 C5H5+ 1 65.0386 0.36
67.0542 C5H7+ 1 67.0542 0.35
67.9892 C3O2+ 1 67.9893 -0.75
69.0335 C4H5O+ 1 69.0335 0.13
69.0699 C5H9+ 1 69.0699 0.34
71.0855 C5H11+ 1 71.0855 -0.66
77.0385 C6H5+ 1 77.0386 -1.51
78.0464 C6H6+ 1 78.0464 0.11
79.0542 C6H7+ 1 79.0542 0.04
81.0335 C5H5O+ 1 81.0335 0.23
81.0699 C6H9+ 1 81.0699 -0.08
83.0492 C5H7O+ 1 83.0491 0.23
83.0854 C6H11+ 1 83.0855 -1.29
89.0385 C7H5+ 1 89.0386 -0.52
90.0465 C7H6+ 1 90.0464 1.43
91.0543 C7H7+ 1 91.0542 0.7
93.07 C7H9+ 1 93.0699 0.89
95.0492 C6H7O+ 1 95.0491 0.62
95.0856 C7H11+ 1 95.0855 0.88
97.0108 C5H5S+ 1 97.0106 1.88
102.0463 C8H6+ 1 102.0464 -0.6
103.0543 C8H7+ 1 103.0542 0.42
104.0621 C8H8+ 1 104.0621 0.27
105.0448 C6H5N2+ 1 105.0447 0.62
105.0699 C8H9+ 1 105.0699 0.51
107.0492 C7H7O+ 1 107.0491 0.36
109.0107 C6H5S+ 1 109.0106 0.48
111.0264 C6H7S+ 1 111.0263 0.74
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.67
117.0699 C9H9+ 1 117.0699 0.37
118.0777 C9H10+ 1 118.0777 0.15
119.0494 C8H7O+ 1 119.0491 1.75
119.0854 C9H11+ 1 119.0855 -0.81
120.0571 C8H8O+ 1 120.057 0.78
121.0108 C7H5S+ 1 121.0106 1.51
121.0648 C8H9O+ 1 121.0648 0.4
122.0179 C7H6S+ 1 122.0185 -4.61
123.0262 C7H7S+ 1 123.0263 -0.47
125.0057 C6H5OS+ 1 125.0056 1.18
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 0.18
130.0778 C10H10+ 1 130.0777 0.83
131.0605 C8H7N2+ 2 131.0604 0.65
131.0856 C10H11+ 1 131.0855 0.71
132.0571 C9H8O+ 1 132.057 1.01
132.0935 C10H12+ 1 132.0934 0.97
133.0648 C9H9O+ 1 133.0648 0.37
134.0185 C8H6S+ 1 134.0185 0.43
135.0263 C8H7S+ 1 135.0263 0.24
135.0802 C9H11O+ 1 135.0804 -2.08
137.0056 C7H5OS+ 1 137.0056 0.2
139.0211 C7H7OS+ 1 139.0212 -1.1
141.07 C11H9+ 1 141.0699 0.87
142.0778 C11H10+ 1 142.0777 0.76
143.0601 C9H7N2+ 1 143.0604 -1.85
143.0857 C11H11+ 1 143.0855 0.93
144.0933 C11H12+ 1 144.0934 -0.22
145.0648 C10H9O+ 1 145.0648 -0.08
145.0762 C9H9N2+ 2 145.076 1.07
145.1013 C11H13+ 1 145.1012 0.71
146.0728 C10H10O+ 1 146.0726 0.91
146.1093 C11H14+ 1 146.109 2.04
147.0263 C9H7S+ 1 147.0263 0.22
147.0805 C10H11O+ 1 147.0804 0.4
148.0342 C9H8S+ 1 148.0341 0.25
149.0057 C8H5OS+ 1 149.0056 0.59
149.0421 C9H9S+ 1 149.0419 0.89
149.0962 C10H13O+ 1 149.0961 0.86
150.0134 C8H6OS+ 1 150.0134 -0.25
151.0214 C8H7OS+ 1 151.0212 1.31
153.0006 C7H5O2S+ 1 153.0005 0.81
153.0698 C12H9+ 1 153.0699 -0.44
154.0779 C12H10+ 1 154.0777 1.22
155.0861 C12H11+ 1 155.0855 3.5
156.0935 C12H12+ 1 156.0934 1.21
157.1013 C12H13+ 1 157.1012 0.66
159.0918 C10H11N2+ 2 159.0917 0.85
161.042 C10H9S+ 1 161.0419 0.2
163.0212 C9H7OS+ 1 163.0212 -0.38
167.0163 C8H7O2S+ 1 167.0161 1.22
171.0111 C7H7O3S+ 1 171.011 0.52
172.0341 C11H8S+ 1 172.0341 0.1
173.0423 C11H9S+ 1 173.0419 1.98
173.1068 C11H13N2+ 1 173.1073 -3.15
185.0268 C8H9O3S+ 1 185.0267 0.8
185.0417 C12H9S+ 1 185.0419 -1.23
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
50.015 6415 3
51.0228 6423.1 3
53.0022 30524.2 18
53.0386 84701.9 50
53.9975 5650.2 3
55.0179 25713.1 15
55.0543 94267.8 56
57.0699 550362.5 326
58.995 6543.5 3
65.0386 20762.6 12
67.0542 92303.9 54
67.9892 3107.3 1
69.0335 18500.1 10
69.0699 34753.5 20
71.0855 21968.7 13
77.0385 70837.9 42
78.0464 84960.3 50
79.0542 358478.4 212
81.0335 13403.8 7
81.0699 41985.9 24
83.0492 13116 7
83.0854 3089.6 1
89.0385 5531.9 3
90.0465 12673.5 7
91.0543 522562.9 310
93.07 47264.2 28
95.0492 360239.3 214
95.0856 22190.6 13
97.0108 24228.4 14
102.0463 3932.6 2
103.0543 679419.2 403
104.0621 1681586.9 999
105.0448 183948.8 109
105.0699 164121.1 97
107.0492 1635986 971
109.0107 156024 92
111.0264 80402.4 47
115.0543 175497.4 104
116.0621 190745.1 113
117.0699 606707.9 360
118.0777 127390.4 75
119.0494 7685.8 4
119.0854 7259.2 4
120.0571 15188 9
121.0108 23491.3 13
121.0648 105240.7 62
122.0179 3154.8 1
123.0262 18079 10
125.0057 60717.8 36
128.0621 62988.1 37
129.0699 289675.4 172
130.0778 139294 82
131.0605 108384.9 64
131.0856 220798.2 131
132.0571 28415.2 16
132.0935 6459.7 3
133.0648 18512.4 10
134.0185 160374.6 95
135.0263 89319.2 53
135.0802 4862.1 2
137.0056 55597.1 33
139.0211 28390.3 16
141.07 34970.8 20
142.0778 26031.6 15
143.0601 3658.7 2
143.0857 69289.1 41
144.0933 23610.4 14
145.0648 12595.6 7
145.0762 11792.5 7
145.1013 83474.1 49
146.0728 12133.7 7
146.1093 3750.4 2
147.0263 50595.3 30
147.0805 20870.8 12
148.0342 72602.5 43
149.0057 7083.7 4
149.0421 25112.2 14
149.0962 14712.4 8
150.0134 17234.4 10
151.0214 42992.5 25
153.0006 26820.2 15
153.0698 6799.3 4
154.0779 6447.5 3
155.0861 10830.7 6
156.0935 5517 3
157.1013 4266.5 2
159.0918 37308.6 22
161.042 10728.1 6
163.0212 5697.5 3
167.0163 85205.1 50
171.0111 1222493.2 726
172.0341 13092.2 7
173.0423 3862 2
173.1068 3809.5 2
185.0268 121232.8 72
185.0417 6361.1 3
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