MassBank Record: MSBNK-Literature_Specs-LIT00031
ACCESSION: MSBNK-Literature_Specs-LIT00031
RECORD_TITLE: CA5PE2C; LC-ESI-Q; MS2; 40 V; [M+H]+
DATE: 2016.02.03 (Created 2013.04.15)
AUTHORS: E. Schymanski; retrieved from A. Di Corcia et al. 1998
LICENSE: CC0
COPYRIGHT: Copyright (C) American Chemical Society 1998
PUBLICATION: Corcia, A. D.; Costantino, A.; Crescenzi, C.; Marinoni, E.; Samperi, R. Characterization of Recalcitrant Intermediates from Biotransformation of the Branched Alkyl Side Chain of Nonylphenol Ethoxylate Surfactants. Environmental Science & Technology 1998, 32 (16), 2401–9. DOI:10.1021/es9801285
COMMENT: Literature spectrum
COMMENT: CONFIDENCE Tentative identification: isomers possible (Level 3)
COMMENT: "The position of the carboxylic group was assigned arbitrarily; locations of branching points are undetermined"
COMMENT: Digitised from figure: approximate intensities
CH$NAME: CA5PE2C
CH$NAME: 7-{4-[2-(carboxymethoxy)ethoxy]phenyl}heptanoic acid
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C17H24O6
CH$EXACT_MASS: 324.1573
CH$SMILES: O=C(O)CCCCCCc1ccc(OCCOCC(=O)O)cc1
CH$IUPAC: InChI=1S/C17H24O6/c18-16(19)6-4-2-1-3-5-14-7-9-15(10-8-14)23-12-11-22-13-17(20)21/h7-10H,1-6,11-13H2,(H,18,19)(H,20,21)
CH$LINK: INCHIKEY
INTYAEINDNYRNW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00891657
CH$LINK: PUBCHEM
CID:137628409
AC$INSTRUMENT: Fisons VG Platform
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: BASE_PEAK 325.1646
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1646
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures
PK$SPLASH: splash10-0c29-2779000000-c3a9c9433d5ddf5edfae
PK$ANNOTATION: m/z formula putative_smiles
325 C17H25O6+ [M+H]+
353 C17H24O6Na+ [M+Na]+
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
55 5 50
69 15 150
83 20 200
103 20 200
111 15 150
121 20 200
129 30 300
147 15 150
177 35 350
187 10 100
205 5 50
223 60 600
224 5 50
261 65 650
262 10 100
307 100 999
308 20 200
325 15 150
347 35 350
//
system version 2.2.6-SNAPSHOT