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MassBank Record: EQ357009

10phiC10SPC; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: EQ357009
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0v01-9200000000-d1b5c46f10c53fab94f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.17
  51.023 C4H3+ 1 51.0229 1.24
  52.0308 C4H4+ 1 52.0308 1.12
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.82
  53.9974 C2NO+ 1 53.9974 -0.56
  55.0179 C3H3O+ 1 55.0178 1.07
  55.0544 C4H7+ 1 55.0542 2.6
  62.0151 C5H2+ 1 62.0151 -0.19
  63.023 C5H3+ 1 63.0229 0.53
  64.0308 C5H4+ 1 64.0308 0.6
  65.0386 C5H5+ 1 65.0386 0.36
  66.0464 C5H6+ 1 66.0464 0.28
  67.0542 C5H7+ 1 67.0542 0.35
  68.9794 C3HS+ 1 68.9793 0.18
  74.0151 C6H2+ 1 74.0151 -0.7
  75.0229 C6H3+ 1 75.0229 -0.62
  76.0307 C6H4+ 1 76.0308 -0.28
  77.0386 C6H5+ 1 77.0386 -0.22
  78.0464 C6H6+ 1 78.0464 0.36
  79.0179 C5H3O+ 1 79.0178 1
  79.0543 C6H7+ 1 79.0542 0.55
  81.0335 C5H5O+ 1 81.0335 0.23
  89.0386 C7H5+ 1 89.0386 0.38
  90.0465 C7H6+ 1 90.0464 1.31
  91.0543 C7H7+ 1 91.0542 0.7
  94.0415 C6H6O+ 1 94.0413 2.06
  95.0492 C6H7O+ 1 95.0491 0.72
  102.0464 C8H6+ 1 102.0464 0.47
  103.0543 C8H7+ 1 103.0542 0.42
  104.0622 C8H8+ 1 104.0621 1.43
  105.0448 C6H5N2+ 1 105.0447 0.62
  107.0491 C7H7O+ 1 107.0491 -0.76
  108.0029 C6H4S+ 1 108.0028 1.09
  115.0543 C9H7+ 1 115.0542 0.64
  116.0621 C9H8+ 1 116.0621 0.67
  117.0698 C9H9+ 1 117.0699 -0.48
  121.0107 C7H5S+ 1 121.0106 0.43
  126.0469 C10H6+ 1 126.0464 4.27
  127.054 C10H7+ 1 127.0542 -2.02
  128.0621 C10H8+ 1 128.0621 0.69
  129.0699 C10H9+ 1 129.0699 -0.05
  134.0187 C8H6S+ 1 134.0185 1.32
  141.0693 C11H9+ 1 141.0699 -4.23
  145.0648 C10H9O+ 1 145.0648 0.06
  147.0269 C9H7S+ 1 147.0263 3.89
  155.0604 C10H7N2+ 2 155.0604 0.29
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  50.0152 277541 377
  51.023 735311.8 999
  52.0308 35571.9 48
  53.0022 66641.8 90
  53.0386 193441.3 262
  53.9974 11489.3 15
  55.0179 54884.9 74
  55.0544 3532.1 4
  62.0151 39384.7 53
  63.023 238556 324
  64.0308 33504.5 45
  65.0386 345732 469
  66.0464 5751.8 7
  67.0542 6066.7 8
  68.9794 26823.8 36
  74.0151 16253.1 22
  75.0229 37003.1 50
  76.0307 19065.1 25
  77.0386 259832.8 353
  78.0464 297907 404
  79.0179 3535.9 4
  79.0543 25392 34
  81.0335 35284.6 47
  89.0386 400350.8 543
  90.0465 22843.2 31
  91.0543 335990.7 456
  94.0415 5282.7 7
  95.0492 556394.4 755
  102.0464 57061.1 77
  103.0543 165136.9 224
  104.0622 3369 4
  105.0448 293671.2 398
  107.0491 5502.9 7
  108.0029 4495.7 6
  115.0543 354501.2 481
  116.0621 5893.6 8
  117.0698 6345 8
  121.0107 3715.6 5
  126.0469 3335.8 4
  127.054 12255.5 16
  128.0621 116657.9 158
  129.0699 4363.5 5
  134.0187 10931.3 14
  141.0693 3435.4 4
  145.0648 11249.3 15
  147.0269 2729.5 3
  155.0604 18989.6 25
//

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