ACCESSION: MSBNK-Eawag-EQ357054
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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 10.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 327.1268
MS$FOCUSED_ION: PRECURSOR_M/Z 327.1272
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$SPLASH: splash10-00fr-1904000000-3b0ea0b764feab540945
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.9624 O2S- 1 63.9624 -0.45
79.9574 O3S- 1 79.9574 0.08
80.9651 HO3S- 1 80.9652 -0.97
106.0424 C7H6O- 1 106.0424 0.25
155.9888 C6H4O3S- 1 155.9887 0.62
170.0043 C7H6O3S- 1 170.0043 0.1
171.0124 C7H7O3S- 1 171.0121 1.35
183.0121 C8H7O3S- 1 183.0121 -0.38
184.0199 C8H8O3S- 1 184.02 -0.45
197.0277 C9H9O3S- 1 197.0278 -0.2
201.9941 C7H6O5S- 1 201.9941 -0.01
211.0435 C10H11O3S- 1 211.0434 0.43
216.0098 C8H8O5S- 1 216.0098 -0.06
219.1756 C15H23O- 1 219.1754 0.6
225.0591 C11H13O3S- 1 225.0591 0.14
239.0745 C12H15O3S- 1 239.0747 -1.04
245.1546 C16H21O2- 1 245.1547 -0.34
247.1701 C16H23O2- 1 247.1704 -0.9
253.0904 C13H17O3S- 1 253.0904 0.2
263.1654 C16H23O3- 1 263.1653 0.54
267.1064 C14H19O3S- 1 267.106 1.31
283.1374 C15H23O3S- 1 283.1373 0.07
309.1167 C16H21O4S- 1 309.1166 0.25
327.1274 C16H23O5S- 1 327.1272 0.65
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
63.9624 706459.9 3
79.9574 22742490 116
80.9651 1395316.6 7
106.0424 784849.4 4
155.9888 807820.8 4
170.0043 194802784 999
171.0124 553767.9 2
183.0121 19566492 100
184.0199 1973033.5 10
197.0277 2656875.8 13
201.9941 4668472.5 23
211.0435 813246.1 4
216.0098 326287.5 1
219.1756 316438.9 1
225.0591 1042644.8 5
239.0745 407416.8 2
245.1546 2205959.8 11
247.1701 224221.5 1
253.0904 241916.5 1
263.1654 609548.5 3
267.1064 241336 1
283.1374 1853129.4 9
309.1167 21606688 110
327.1274 80539528 413
//
