ACCESSION: MSBNK-Eawag-EQ357101
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 15; 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 15 (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: splash10-0udi-0129000000-9baf5d50cee463645338
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0699 C4H9+ 1 57.0699 -0.47
59.0491 C3H7O+ 1 59.0491 -1.04
69.0698 C5H9+ 1 69.0699 -0.97
71.0855 C5H11+ 1 71.0855 -0.52
107.0493 C7H7O+ 1 107.0491 1.2
117.0698 C9H9+ 1 117.0699 -0.48
131.0855 C10H11+ 1 131.0855 0.1
151.0211 C8H7OS+ 1 151.0212 -0.94
153.0004 C7H5O2S+ 1 153.0005 -0.31
165.0369 C9H9OS+ 1 165.0369 0.29
171.0103 C7H7O3S+ 1 171.011 -4.57
172.1249 C13H16+ 1 172.1247 1.27
173.1326 C13H17+ 1 173.1325 0.42
179.0526 C10H11OS+ 1 179.0525 0.27
181.0318 C9H9O2S+ 1 181.0318 -0.04
185.0267 C8H9O3S+ 1 185.0267 0.15
195.0472 C10H11O2S+ 1 195.0474 -1.32
199.0424 C9H11O3S+ 1 199.0423 0.19
201.0732 C13H13S+ 1 201.0732 -0.14
213.058 C10H13O3S+ 1 213.058 0.18
217.053 C9H13O4S+ 1 217.0529 0.57
219.0839 C13H15OS+ 1 219.0838 0.22
231.0687 C10H15O4S+ 1 231.0686 0.66
237.0944 C13H17O2S+ 1 237.0944 0.1
247.0789 C14H15O2S+ 1 247.0787 0.7
255.105 C13H19O3S+ 1 255.1049 0.23
265.0893 C14H17O3S+ 1 265.0893 -0.04
269.1212 C14H21O3S+ 1 269.1206 2.07
273.1155 C13H21O4S+ 1 273.1155 0.01
283.0998 C14H19O4S+ 1 283.0999 -0.23
301.1105 C14H21O5S+ 1 301.1104 0.16
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
57.0699 44339.8 3
59.0491 17514.5 1
69.0698 16590.8 1
71.0855 244154.2 21
107.0493 37451.7 3
117.0698 79686.5 6
131.0855 54591.7 4
151.0211 12781 1
153.0004 16721.3 1
165.0369 18920 1
171.0103 55763.2 4
172.1249 24281.9 2
173.1326 265851.6 22
179.0526 12884.6 1
181.0318 20889.6 1
185.0267 920563.6 79
195.0472 42652.3 3
199.0424 849020.6 73
201.0732 24892.5 2
213.058 308907 26
217.053 13977.9 1
219.0839 73583.1 6
231.0687 28032.4 2
237.0944 212766.5 18
247.0789 15826.1 1
255.105 318069.7 27
265.0893 50520.1 4
269.1212 12508.6 1
273.1155 28168.3 2
283.0998 1936546.1 166
301.1105 11586534 999
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