ACCESSION: MSBNK-Eawag-EQ357109
RECORD_TITLE: 8phiC8SPC; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 7.9 min
AC$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-9100000000-1395b9776b567f8760a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 1.05
52.0308 C4H4+ 1 52.0308 0.74
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.37
55.0179 C3H3O+ 1 55.0178 0.16
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 0.21
64.0307 C5H4+ 1 64.0308 -0.49
65.0022 C4HO+ 1 65.0022 0.45
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.18
67.0179 C4H3O+ 1 67.0178 1.03
67.0543 C5H7+ 1 67.0542 0.5
68.9793 C3HS+ 1 68.9793 -0.25
74.0151 C6H2+ 1 74.0151 -0.29
75.0229 C6H3+ 1 75.0229 0.18
76.0308 C6H4+ 1 76.0308 0.37
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 -0.02
79.0178 C5H3O+ 1 79.0178 -0.39
79.0542 C6H7+ 1 79.0542 -0.46
81.0335 C5H5O+ 1 81.0335 -0.26
89.0386 C7H5+ 1 89.0386 0.04
90.0464 C7H6+ 1 90.0464 -0.02
91.0543 C7H7+ 1 91.0542 0.48
94.0414 C6H6O+ 1 94.0413 0.47
95.0492 C6H7O+ 1 95.0491 0.3
102.0464 C8H6+ 1 102.0464 0.28
103.0542 C8H7+ 1 103.0542 0.13
105.0448 C6H5N2+ 1 105.0447 0.53
107.0492 C7H7O+ 1 107.0491 0.27
115.0543 C9H7+ 1 115.0542 0.38
116.062 C9H8+ 1 116.0621 -0.53
117.07 C9H9+ 1 117.0699 0.71
121.0107 C7H5S+ 1 121.0106 0.35
127.0543 C10H7+ 1 127.0542 0.26
128.0621 C10H8+ 1 128.0621 0.3
131.0491 C9H7O+ 1 131.0491 -0.01
134.0182 C8H6S+ 1 134.0185 -2.18
145.0648 C10H9O+ 1 145.0648 -0.15
152.0621 C12H8+ 1 152.0621 0.25
155.0602 C10H7N2+ 1 155.0604 -0.8
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
50.0151 441333.3 365
51.023 1206292.2 999
52.0308 44610.5 36
53.0022 52424.5 43
53.0386 248255.6 205
53.9975 14521.9 12
55.0179 83479.3 69
62.0151 51644.9 42
63.0229 324978.2 269
64.0307 37008.5 30
65.0022 21274.6 17
65.0386 362705.1 300
66.0464 4457.2 3
67.0179 3341.7 2
67.0543 6409.3 5
68.9793 7063.8 5
74.0151 16294.9 13
75.0229 36876.9 30
76.0308 19649.2 16
77.0385 358661.9 297
78.0464 338607.3 280
79.0178 3322.6 2
79.0542 20657.7 17
81.0335 48816.4 40
89.0386 465261.5 385
90.0464 27107.3 22
91.0543 383960.2 317
94.0414 12719.5 10
95.0492 666493.2 551
102.0464 48005.9 39
103.0542 159897.1 132
105.0448 355363.9 294
107.0492 12703.1 10
115.0543 391773.2 324
116.062 6311.4 5
117.07 10724.5 8
121.0107 4463.4 3
127.0543 13952.2 11
128.0621 55753.1 46
131.0491 2727 2
134.0182 3279.5 2
145.0648 3180.7 2
152.0621 4214.7 3
155.0602 11440.2 9
//
