MassBank Record: LIT00029



 A9PE2C; LC-ESI-Q; MS2; 40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: LIT00029
RECORD_TITLE: A9PE2C; LC-ESI-Q; MS2; 40 V; [M+H]+
DATE: 2016.02.03 (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$NAME: A9PE2C CH$NAME: NPEO1-OCH2COOCH3 CH$NAME: Nonylphenyl-ethoxylate-OCH2COOCH3 CH$COMPOUND_CLASS: N/A; Surfactant CH$FORMULA: C20H32O4 CH$EXACT_MASS: 336.2300 CH$SMILES: O=C(OC)COCCOc1ccc(cc1)CCCCCCCCC CH$IUPAC: InChI=1S/C20H32O4/c1-3-4-5-6-7-8-9-10-18-11-13-19(14-12-18)24-16-15-23-17-20(21)22-2/h11-14H,3-10,15-17H2,1-2H3 CH$LINK: INCHIKEY IKIJTQLMHCEGJB-UHFFFAOYSA-N
AC$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$FOCUSED_ION: BASE_PEAK 337.2373 MS$FOCUSED_ION: PRECURSOR_M/Z 337.2373 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE Hand-digitised from figures
PK$SPLASH: splash10-07p0-9632000000-1366852ac4fa3e9a602a PK$ANNOTATION: m/z formula putative_smiles 337 C20H33O4+ [M+H]+ 359 C20H32O4Na+ [M+Na]+ 375 C20H32O4K+ [M+K]+ PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 57 50 500 59 10 100 71 100 999 73 5 50 85 50 500 87 5 50 116 5 50 117 85 850 121 10 100 127 30 300 128 5 50 151 20 200 165 5 50 211 60 600 212 10 100 255 5 50 337 5 50 359 35 350 375 15 150 //