MassBank Record: MSBNK-Literature_Specs-LIT00033
ACCESSION: MSBNK-Literature_Specs-LIT00033
RECORD_TITLE: CA6PE2; LC-ESI-Q; MS2; 40 V; [M+H]+
DATE: 2016.02.03 (Created 2013.04.16)
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$NAME: CA6PE2
CH$COMPOUND_CLASS: N/A; Surfactant
CH$FORMULA: C18H28O5
CH$EXACT_MASS: 324.1937
CH$SMILES: O=C(OC)CCCCCCc1ccc(OCCOCCO)cc1
CH$IUPAC: InChI=1S/C18H28O5/c1-21-18(20)7-5-3-2-4-6-16-8-10-17(11-9-16)23-15-14-22-13-12-19/h8-11,19H,2-7,12-15H2,1H3
CH$LINK: INCHIKEY
RRPVDZMCSBPRCV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID20891659
CH$LINK: PUBCHEM
CID:137628522
AC$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$FOCUSED_ION: BASE_PEAK 325.2010
MS$FOCUSED_ION: PRECURSOR_M/Z 325.2010
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Hand-digitised from figures
PK$SPLASH: splash10-06sl-7950000000-4930046fc49bbd5bd1f1
PK$ANNOTATION: m/z formula putative_smiles
325 C18H29O5+ [M+H]+
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
45 15 150
55 10 100
69 20 200
83 100 999
89 10 100
111 60 600
121 15 150
143 70 700
147 20 200
165 10 100
209 60 600
210 10 100
231 10 100
249 5 50
293 25 250
325 10 100
//