ACCESSION: MSBNK-Eawag-EQ357107
RECORD_TITLE: 8phiC8SPC; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.9 min
AC$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: splash10-0kbb-9600000000-20d5b865793b61e44f23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
53.0386 C4H5+ 1 53.0386 0.44
53.9974 C2NO+ 1 53.9974 -0.74
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 0.93
63.0229 C5H3+ 1 63.0229 -0.9
64.0307 C5H4+ 1 64.0308 -0.18
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.48
67.0178 C4H3O+ 1 67.0178 -0.32
67.0542 C5H7+ 1 67.0542 -0.25
68.9793 C3HS+ 1 68.9793 0.04
75.0229 C6H3+ 1 75.0229 -0.62
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 -0.21
81.0335 C5H5O+ 1 81.0335 -0.14
81.0699 C6H9+ 1 81.0699 0.16
89.0386 C7H5+ 1 89.0386 -0.07
90.0465 C7H6+ 1 90.0464 0.65
91.0543 C7H7+ 1 91.0542 0.37
94.0413 C6H6O+ 1 94.0413 0.25
95.0492 C6H7O+ 1 95.0491 0.2
97.0107 C5H5S+ 1 97.0106 0.85
102.0464 C8H6+ 1 102.0464 0.08
103.0542 C8H7+ 1 103.0542 0.13
104.062 C8H8+ 1 104.0621 -0.21
105.0448 C6H5N2+ 1 105.0447 0.34
107.0491 C7H7O+ 1 107.0491 -0.01
109.0106 C6H5S+ 1 109.0106 -0.34
115.0543 C9H7+ 1 115.0542 0.29
116.0621 C9H8+ 1 116.0621 0.07
117.0699 C9H9+ 1 117.0699 -0.14
119.0492 C8H7O+ 1 119.0491 0.58
121.0105 C7H5S+ 1 121.0106 -1.47
128.0621 C10H8+ 1 128.0621 0.06
129.0699 C10H9+ 1 129.0699 0.34
130.0776 C10H10+ 1 130.0777 -0.47
131.0492 C9H7O+ 1 131.0491 0.75
131.0855 C10H11+ 1 131.0855 0.1
133.0648 C9H9O+ 1 133.0648 -0.01
134.0185 C8H6S+ 1 134.0185 0.28
141.0699 C11H9+ 1 141.0699 -0.19
145.065 C10H9O+ 1 145.0648 1.65
147.0262 C9H7S+ 1 147.0263 -0.46
152.0623 C12H8+ 1 152.0621 1.63
153.0698 C12H9+ 1 153.0699 -0.5
155.0605 C10H7N2+ 2 155.0604 1.07
165.0699 C13H9+ 1 165.0699 0.02
171.011 C7H7O3S+ 1 171.011 -0.54
171.0261 C11H7S+ 1 171.0263 -0.98
185.042 C12H9S+ 1 185.0419 0.44
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.0151 106817.4 55
51.023 266265.8 138
53.0386 513691.6 267
53.9974 4244.6 2
55.0178 147588.8 76
55.0542 60291.9 31
57.0699 3058.7 1
63.0229 36199.8 18
64.0307 3555.3 1
65.0386 170705 88
66.0464 20616.3 10
67.0178 3857.9 2
67.0542 19221.1 10
68.9793 5225.8 2
75.0229 4628.9 2
77.0385 550549.1 286
78.0464 937714.1 488
79.0542 373828.2 194
81.0335 93005.9 48
81.0699 6494.9 3
89.0386 209111.4 108
90.0465 120585.2 62
91.0543 906295.8 471
94.0413 27696.7 14
95.0492 1918952.6 999
97.0107 16766.3 8
102.0464 60508.7 31
103.0542 755013.6 393
104.062 495458.4 257
105.0448 1065840.9 554
107.0491 653953.6 340
109.0106 25268.4 13
115.0543 672532.3 350
116.0621 107720.4 56
117.0699 363814.5 189
119.0492 11875 6
121.0105 6088 3
128.0621 113358.3 59
129.0699 73323.6 38
130.0776 3535.1 1
131.0492 21835.7 11
131.0855 19721.2 10
133.0648 3903.4 2
134.0185 59005.9 30
141.0699 29988.5 15
145.065 4697.7 2
147.0262 31526 16
152.0623 4824.5 2
153.0698 6264.5 3
155.0605 15145.3 7
165.0699 5559.5 2
171.011 11771.3 6
171.0261 6348.8 3
185.042 4391.8 2
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