ACCESSION: MSBNK-Eawag-EQ357108
RECORD_TITLE: 8phiC8SPC; LC-ESI-QFT; MS2; CE: 150; 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 150 (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: splash10-0ufs-9300000000-dd1ba3040c33f4f537e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.66
52.0308 C4H4+ 1 52.0308 0.93
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.44
55.0179 C3H3O+ 1 55.0178 0.16
55.0543 C4H7+ 1 55.0542 0.79
62.0151 C5H2+ 1 62.0151 -0.83
63.0229 C5H3+ 1 63.0229 -0.26
64.0307 C5H4+ 1 64.0308 -0.96
65.0022 C4HO+ 1 65.0022 -0.63
65.0386 C5H5+ 1 65.0386 0.21
66.0465 C5H6+ 1 66.0464 0.88
67.0179 C4H3O+ 1 67.0178 1.18
67.0543 C5H7+ 1 67.0542 0.8
68.9794 C3HS+ 1 68.9793 1.05
74.015 C6H2+ 1 74.0151 -1.24
75.0229 C6H3+ 1 75.0229 -0.35
76.0307 C6H4+ 1 76.0308 -0.15
77.0385 C6H5+ 1 77.0386 -0.6
78.0464 C6H6+ 1 78.0464 -0.15
79.0178 C5H3O+ 1 79.0178 -1.15
79.0542 C6H7+ 1 79.0542 -0.34
81.0335 C5H5O+ 1 81.0335 0.11
89.0386 C7H5+ 1 89.0386 -0.07
90.0464 C7H6+ 1 90.0464 -0.35
91.0542 C7H7+ 1 91.0542 0.26
94.0413 C6H6O+ 1 94.0413 -0.28
95.0492 C6H7O+ 1 95.0491 0.2
102.0464 C8H6+ 1 102.0464 -0.21
103.0542 C8H7+ 1 103.0542 0.03
104.062 C8H8+ 1 104.0621 -0.21
105.0448 C6H5N2+ 1 105.0447 0.34
107.0491 C7H7O+ 1 107.0491 0.08
109.0107 C6H5S+ 1 109.0106 0.48
115.0542 C9H7+ 1 115.0542 0.2
116.0619 C9H8+ 1 116.0621 -1.74
117.0699 C9H9+ 1 117.0699 0.11
121.0106 C7H5S+ 1 121.0106 -0.31
127.0541 C10H7+ 1 127.0542 -0.76
128.062 C10H8+ 1 128.0621 -0.17
129.07 C10H9+ 1 129.0699 1.03
131.049 C9H7O+ 1 131.0491 -1.08
134.0185 C8H6S+ 1 134.0185 0.43
141.0699 C11H9+ 1 141.0699 0.45
145.0648 C10H9O+ 1 145.0648 -0.08
147.0263 C9H7S+ 1 147.0263 -0.26
152.0621 C12H8+ 1 152.0621 0.05
155.0606 C10H7N2+ 2 155.0604 1.13
165.0699 C13H9+ 1 165.0699 0.02
184.0339 C12H8S+ 1 184.0341 -1.48
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
50.0151 256099.9 187
51.023 779816.9 571
52.0308 19360 14
53.0022 35004.3 25
53.0386 424399.2 311
55.0179 139547.9 102
55.0543 17488 12
62.0151 12246 8
63.0229 143725.7 105
64.0307 24331.4 17
65.0022 21227.4 15
65.0386 324418.5 237
66.0465 14830.5 10
67.0179 3787.6 2
67.0543 12224 8
68.9794 11142.5 8
74.015 5612.6 4
75.0229 15543.4 11
76.0307 23389.4 17
77.0385 574971.5 421
78.0464 750236.1 550
79.0178 5384.4 3
79.0542 102547.3 75
81.0335 88613 64
89.0386 437441.9 320
90.0464 72259.5 52
91.0542 737440.8 540
94.0413 22221.8 16
95.0492 1362632.9 999
102.0464 63260.2 46
103.0542 500020.2 366
104.062 62084.8 45
105.0448 697124.8 511
107.0491 118741.5 87
109.0107 6274.9 4
115.0542 632525.4 463
116.0619 33753.5 24
117.0699 88900 65
121.0106 6897.2 5
127.0541 12129.1 8
128.062 99902.8 73
129.07 16302.9 11
131.049 6203.7 4
134.0185 20558.6 15
141.0699 12113.3 8
145.0648 5465.9 4
147.0263 12991.6 9
152.0621 5543.7 4
155.0606 21702.2 15
165.0699 4491.6 3
184.0339 4910 3
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