ACCESSION: MSBNK-Eawag-EQ357006
RECORD_TITLE: 10phiC10SPC; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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 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$SPLASH: splash10-0zfr-4900000000-1442b86bcc3d725dacd1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -0.91
52.0307 C4H4+ 1 52.0308 -0.22
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.63
53.9974 C2NO+ 1 53.9974 0
55.0179 C3H3O+ 1 55.0178 0.89
55.0543 C4H7+ 1 55.0542 0.42
57.0699 C4H9+ 1 57.0699 0.41
58.9949 C2H3S+ 1 58.995 -0.97
63.023 C5H3+ 1 63.0229 0.53
65.0386 C5H5+ 1 65.0386 0.82
66.0464 C5H6+ 1 66.0464 -0.02
67.0542 C5H7+ 1 67.0542 0.05
67.9892 C3O2+ 1 67.9893 -0.75
69.0334 C4H5O+ 1 69.0335 -0.74
69.0699 C5H9+ 1 69.0699 0.34
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
81.0336 C5H5O+ 1 81.0335 0.73
81.0698 C6H9+ 1 81.0699 -0.7
89.0386 C7H5+ 1 89.0386 -0.19
90.0465 C7H6+ 1 90.0464 0.87
91.0543 C7H7+ 1 91.0542 0.59
93.0698 C7H9+ 1 93.0699 -0.61
94.0414 C6H6O+ 1 94.0413 0.57
95.0492 C6H7O+ 1 95.0491 0.51
97.0108 C5H5S+ 1 97.0106 1.88
102.0464 C8H6+ 1 102.0464 -0.41
103.0543 C8H7+ 1 103.0542 0.32
104.0621 C8H8+ 1 104.0621 0.18
105.0448 C6H5N2+ 1 105.0447 0.43
105.07 C8H9+ 1 105.0699 0.7
107.0492 C7H7O+ 1 107.0491 0.27
108.0029 C6H4S+ 1 108.0028 1.18
109.0107 C6H5S+ 1 109.0106 0.3
111.0262 C6H7S+ 1 111.0263 -0.97
115.0543 C9H7+ 1 115.0542 0.38
116.0621 C9H8+ 1 116.0621 0.42
117.0699 C9H9+ 1 117.0699 0.37
118.0413 C8H6O+ 1 118.0413 -0.39
118.0777 C9H10+ 1 118.0777 -0.44
119.0493 C8H7O+ 1 119.0491 1.33
120.057 C8H8O+ 1 120.057 0.03
121.0108 C7H5S+ 1 121.0106 1.26
121.0649 C8H9O+ 1 121.0648 1.23
122.0188 C7H6S+ 1 122.0185 2.85
123.0264 C7H7S+ 1 123.0263 0.75
125.0057 C6H5OS+ 1 125.0056 1.26
128.0621 C10H8+ 1 128.0621 0.14
129.0699 C10H9+ 1 129.0699 0.18
130.0778 C10H10+ 1 130.0777 0.68
131.0493 C9H7O+ 1 131.0491 1.36
131.0604 C8H7N2+ 1 131.0604 0.27
131.0856 C10H11+ 1 131.0855 0.71
132.057 C9H8O+ 1 132.057 0.1
133.0649 C9H9O+ 1 133.0648 0.59
134.0185 C8H6S+ 1 134.0185 0.2
135.0263 C8H7S+ 1 135.0263 0.09
137.0057 C7H5OS+ 1 137.0056 0.86
139.0213 C7H7OS+ 1 139.0212 0.56
141.07 C11H9+ 1 141.0699 0.52
142.0777 C11H10+ 1 142.0777 0.06
143.0856 C11H11+ 1 143.0855 0.79
145.0649 C10H9O+ 1 145.0648 0.61
145.1013 C11H13+ 1 145.1012 1.06
147.0263 C9H7S+ 1 147.0263 -0.26
147.0805 C10H11O+ 1 147.0804 0.53
148.0341 C9H8S+ 1 148.0341 -0.15
149.0416 C9H9S+ 1 149.0419 -2.13
150.0139 C8H6OS+ 1 150.0134 3.35
151.0214 C8H7OS+ 1 151.0212 1.11
153.001 C7H5O2S+ 1 153.0005 3.68
153.0699 C12H9+ 1 153.0699 -0.04
154.078 C12H10+ 1 154.0777 2.07
155.0605 C10H7N2+ 2 155.0604 0.49
155.0856 C12H11+ 1 155.0855 0.79
159.0918 C10H11N2+ 2 159.0917 0.79
161.042 C10H9S+ 1 161.0419 0.57
167.0163 C8H7O2S+ 1 167.0161 0.86
171.0111 C7H7O3S+ 1 171.011 0.34
171.0261 C11H7S+ 1 171.0263 -1.21
185.0269 C8H9O3S+ 1 185.0267 1.23
185.0421 C12H9S+ 1 185.0419 0.66
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
50.0151 12639.1 8
51.0229 31827.7 22
52.0307 3453.4 2
53.0022 30739.2 21
53.0386 226822.1 159
53.9974 7784.5 5
55.0179 40429.8 28
55.0543 80559.3 56
57.0699 307317.4 216
58.9949 5075.1 3
63.023 3637.9 2
65.0386 48202.1 33
66.0464 5132.4 3
67.0542 91214 64
67.9892 5394.2 3
69.0334 13139.1 9
69.0699 15046.9 10
71.0855 3269.6 2
77.0385 155487.4 109
78.0464 286716 202
79.0542 497158.3 350
81.0336 21805.3 15
81.0698 31081 21
89.0386 19033.3 13
90.0465 43286.3 30
91.0543 764154.2 538
93.0698 27413.1 19
94.0414 16666.1 11
95.0492 844092.5 594
97.0108 43824.1 30
102.0464 31907.5 22
103.0543 701882.6 494
104.0621 1370185.6 965
105.0448 419709 295
105.07 138639.5 97
107.0492 1417644 999
108.0029 3220.5 2
109.0107 132611 93
111.0262 33325.5 23
115.0543 352760.5 248
116.0621 179227.1 126
117.0699 588156.2 414
118.0413 4923.6 3
118.0777 44746.7 31
119.0493 3701.2 2
120.057 19004.6 13
121.0108 22479.3 15
121.0649 43644.8 30
122.0188 3906.6 2
123.0264 15925.1 11
125.0057 27726.2 19
128.0621 117724.1 82
129.0699 295008.8 207
130.0778 93227.3 65
131.0493 19238.2 13
131.0604 39484.7 27
131.0856 126018.9 88
132.057 5845.2 4
133.0649 15497.6 10
134.0185 121044.9 85
135.0263 47107.7 33
137.0057 29212 20
139.0213 5783.2 4
141.07 44243.7 31
142.0777 12963.7 9
143.0856 33681.9 23
145.0649 6734.7 4
145.1013 29963.1 21
147.0263 61707.6 43
147.0805 4300.7 3
148.0341 34739.4 24
149.0416 5443.9 3
150.0139 6249 4
151.0214 6625.1 4
153.001 3207.8 2
153.0699 4450 3
154.078 7339.6 5
155.0605 14104.7 9
155.0856 5192.8 3
159.0918 6168.5 4
161.042 2980.2 2
167.0163 16399.3 11
171.0111 393476 277
171.0261 25683.2 18
185.0269 4205.6 2
185.0421 4743.6 3
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