ACCESSION: MSBNK-Eawag-EQ357008
RECORD_TITLE: 10phiC10SPC; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 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$SPLASH: splash10-0kvn-9400000000-2014cfde9bd905d2954d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.85
52.0308 C4H4+ 1 52.0308 0.35
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.74
55.0179 C3H3O+ 1 55.0178 0.34
55.0543 C4H7+ 1 55.0542 0.97
57.0699 C4H9+ 1 57.0699 1.11
62.0151 C5H2+ 1 62.0151 -0.19
63.0229 C5H3+ 1 63.0229 -0.1
64.0308 C5H4+ 1 64.0308 0.6
65.0386 C5H5+ 1 65.0386 0.21
66.0465 C5H6+ 1 66.0464 1.49
67.0543 C5H7+ 1 67.0542 1.24
68.9793 C3HS+ 1 68.9793 -0.83
74.015 C6H2+ 1 74.0151 -0.83
75.0229 C6H3+ 1 75.0229 -0.75
76.0307 C6H4+ 1 76.0308 -0.94
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 0.11
79.0179 C5H3O+ 1 79.0178 0.24
79.0542 C6H7+ 1 79.0542 0.04
81.0335 C5H5O+ 1 81.0335 0.36
89.0386 C7H5+ 1 89.0386 0.04
90.0465 C7H6+ 1 90.0464 1.2
91.0543 C7H7+ 1 91.0542 0.59
94.0413 C6H6O+ 1 94.0413 -0.17
95.0492 C6H7O+ 1 95.0491 0.51
97.0106 C5H5S+ 1 97.0106 -0.8
102.0464 C8H6+ 1 102.0464 -0.11
103.0542 C8H7+ 1 103.0542 0.13
104.0621 C8H8+ 1 104.0621 0.18
105.0448 C6H5N2+ 1 105.0447 0.43
107.0492 C7H7O+ 1 107.0491 0.27
108.0028 C6H4S+ 1 108.0028 -0.39
109.0108 C6H5S+ 1 109.0106 1.49
115.0543 C9H7+ 1 115.0542 0.38
116.062 C9H8+ 1 116.0621 -0.01
117.0699 C9H9+ 1 117.0699 0.03
121.0107 C7H5S+ 1 121.0106 0.6
126.0464 C10H6+ 1 126.0464 0.38
127.0542 C10H7+ 1 127.0542 -0.05
128.0621 C10H8+ 1 128.0621 0.38
129.0699 C10H9+ 1 129.0699 0.1
131.0493 C9H7O+ 1 131.0491 0.91
134.0184 C8H6S+ 1 134.0185 -0.69
141.0698 C11H9+ 1 141.0699 -0.76
145.065 C10H9O+ 1 145.0648 1.09
147.0262 C9H7S+ 1 147.0263 -0.66
152.0619 C12H8+ 1 152.0621 -1.13
155.0604 C10H7N2+ 2 155.0604 0.1
160.1253 C12H16+ 1 160.1247 3.98
171.0259 C11H7S+ 1 171.0263 -2.5
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
50.0151 187095.2 181
51.023 444010.9 431
52.0308 18892 18
53.0022 53135.5 51
53.0386 312856.8 303
53.9975 5885.9 5
55.0179 72429.1 70
55.0543 25097 24
57.0699 2955.9 2
62.0151 15603.6 15
63.0229 93025.4 90
64.0308 15951.8 15
65.0386 333433.9 323
66.0465 5374.6 5
67.0543 24950.4 24
68.9793 26194.3 25
74.015 3279.8 3
75.0229 18262.5 17
76.0307 6789.4 6
77.0386 412934.9 400
78.0464 602701.3 585
79.0179 4709.7 4
79.0542 82707.5 80
81.0335 60334 58
89.0386 352976.5 342
90.0465 59664 57
91.0543 649509.1 630
94.0413 23867.2 23
95.0492 1028777.2 999
97.0106 3360.1 3
102.0464 62628.4 60
103.0542 421384.2 409
104.0621 60990.8 59
105.0448 546930.8 531
107.0492 77798.6 75
108.0028 6563.3 6
109.0108 11051.8 10
115.0543 589682.6 572
116.062 46516.1 45
117.0699 74080.4 71
121.0107 5354.2 5
126.0464 5453.2 5
127.0542 19405.7 18
128.0621 221915.8 215
129.0699 45412.4 44
131.0493 7431.5 7
134.0184 30427.3 29
141.0698 12588.3 12
145.065 16406.7 15
147.0262 22240 21
152.0619 4435.5 4
155.0604 30014 29
160.1253 3824.9 3
171.0259 5791.5 5
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