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MassBank Record: EQ357007

10phiC10SPC; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+

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

ACCESSION: EQ357007
RECORD_TITLE: 10phiC10SPC; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0zi4-9700000000-bfadd7b2ef2c81c1789c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.57
  51.023 C4H3+ 1 51.0229 0.66
  52.0307 C4H4+ 1 52.0308 -1.57
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.18
  55.0179 C3H3O+ 1 55.0178 0.89
  55.0543 C4H7+ 1 55.0542 0.79
  57.0699 C4H9+ 1 57.0699 0.41
  63.0229 C5H3+ 1 63.0229 -0.1
  64.0306 C5H4+ 1 64.0308 -1.59
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 0.43
  67.0543 C5H7+ 1 67.0542 0.8
  68.9793 C3HS+ 1 68.9793 -0.54
  69.0335 C4H5O+ 1 69.0335 0.56
  75.0228 C6H3+ 1 75.0229 -2.09
  77.0386 C6H5+ 1 77.0386 -0.35
  78.0464 C6H6+ 1 78.0464 0.24
  79.0542 C6H7+ 1 79.0542 0.04
  81.0335 C5H5O+ 1 81.0335 -0.14
  81.0699 C6H9+ 1 81.0699 -0.08
  89.0386 C7H5+ 1 89.0386 0.38
  90.0465 C7H6+ 1 90.0464 1.09
  91.0543 C7H7+ 1 91.0542 0.59
  93.07 C7H9+ 1 93.0699 1.11
  94.0414 C6H6O+ 1 94.0413 1.32
  95.0492 C6H7O+ 1 95.0491 0.62
  97.0107 C5H5S+ 1 97.0106 0.54
  102.0464 C8H6+ 1 102.0464 0.47
  103.0543 C8H7+ 1 103.0542 0.42
  104.0621 C8H8+ 1 104.0621 0.18
  105.0448 C6H5N2+ 1 105.0447 0.62
  105.07 C8H9+ 1 105.0699 0.79
  107.0492 C7H7O+ 1 107.0491 0.36
  108.0028 C6H4S+ 1 108.0028 0.25
  109.0107 C6H5S+ 1 109.0106 0.76
  115.0543 C9H7+ 1 115.0542 0.55
  116.0621 C9H8+ 1 116.0621 0.42
  117.0699 C9H9+ 1 117.0699 0.37
  121.0107 C7H5S+ 1 121.0106 0.35
  122.0186 C7H6S+ 1 122.0185 0.88
  125.0059 C6H5OS+ 1 125.0056 2.62
  127.0541 C10H7+ 1 127.0542 -0.84
  128.0621 C10H8+ 1 128.0621 0.14
  129.0699 C10H9+ 1 129.0699 0.34
  130.0778 C10H10+ 1 130.0777 1.06
  131.0492 C9H7O+ 1 131.0491 0.52
  131.0856 C10H11+ 1 131.0855 0.86
  134.0185 C8H6S+ 1 134.0185 0.28
  135.0263 C8H7S+ 1 135.0263 0.31
  141.0699 C11H9+ 1 141.0699 0.02
  145.0649 C10H9O+ 1 145.0648 1.02
  147.0262 C9H7S+ 1 147.0263 -0.66
  148.034 C9H8S+ 1 148.0341 -0.56
  152.0621 C12H8+ 1 152.0621 0.25
  153.0703 C12H9+ 1 153.0699 2.77
  154.0779 C12H10+ 1 154.0777 1.48
  155.0602 C10H7N2+ 1 155.0604 -0.8
  171.0111 C7H7O3S+ 1 171.011 0.34
  171.0261 C11H7S+ 1 171.0263 -1.16
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  50.0151 77531.1 58
  51.023 166931.6 126
  52.0307 4804.8 3
  53.0022 38345.6 29
  53.0386 375048.1 284
  53.9975 11951.4 9
  55.0179 82728.2 62
  55.0543 45762.6 34
  57.0699 75400.8 57
  63.0229 31121.6 23
  64.0306 3163.3 2
  65.0386 181341.1 137
  66.0464 17168.4 13
  67.0543 41883.4 31
  68.9793 6254.5 4
  69.0335 3544.7 2
  75.0228 4279.6 3
  77.0386 376426.3 285
  78.0464 656985.3 498
  79.0542 271732.1 206
  81.0335 63247.5 48
  81.0699 7112.4 5
  89.0386 182072.1 138
  90.0465 81999.7 62
  91.0543 823446.1 625
  93.07 3981.5 3
  94.0414 22980.9 17
  95.0492 1316114.8 999
  97.0107 19985.3 15
  102.0464 40330.4 30
  103.0543 563779.5 427
  104.0621 419328 318
  105.0448 696348.9 528
  105.07 53954.3 40
  107.0492 440168.8 334
  108.0028 6490.2 4
  109.0107 45106.3 34
  115.0543 584400.8 443
  116.0621 106700.5 80
  117.0699 315341.2 239
  121.0107 17819.3 13
  122.0186 6311.4 4
  125.0059 3448.8 2
  127.0541 6164.8 4
  128.0621 185563.3 140
  129.0699 164977.4 125
  130.0778 17656.3 13
  131.0492 7160.6 5
  131.0856 14287.3 10
  134.0185 80035.4 60
  135.0263 3289.5 2
  141.0699 40388.9 30
  145.0649 20607.7 15
  147.0262 46587.1 35
  148.034 4808.2 3
  152.0621 3284.6 2
  153.0703 3632.1 2
  154.0779 3613.3 2
  155.0602 27366.4 20
  171.0111 3957.5 3
  171.0261 11680.7 8
//

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