MassBank Record: UF411902



 Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF411902
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4119

CH$NAME: Cyclophosphamide CH$NAME: N,N-Bis(2-chloroethyl)-2-oxo-1,3,2$l^{5}-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H15Cl2N2O2P CH$EXACT_MASS: 260.0248 CH$SMILES: ClCCN(CCCl)P1(=O)NCCCO1 CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) CH$LINK: CAS 50-18-0 CH$LINK: CHEBI 4027 CH$LINK: KEGG C07888 CH$LINK: PUBCHEM CID:2907 CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2804
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 20.254 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.0332 MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 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 2.2.1
PK$SPLASH: splash10-2z00000000-456626f46e480e0ac670 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0654 H11N2P+ 2 70.0654 -0.37 78.0109 C2H5ClN+ 1 78.0105 4.68 94.0058 C2H5ClNO+ 1 94.0054 4.41 102.0109 ClH8N2P+ 2 102.0108 0.53 104.0267 ClH10N2P+ 1 104.0265 2.15 106.0423 ClH12N2P+ 2 106.0421 1.98 110.0007 C2H5ClNO2+ 1 110.0003 3.39 112.0165 C2H7ClNO2+ 1 112.016 4.44 138.0322 CH12Cl2N2O+ 3 138.0321 0.77 140.0035 Cl2H11N2P+ 2 140.0031 2.62 141.9827 C3H6Cl2NO+ 1 141.9821 4.44 142.0192 Cl2H13N2P+ 2 142.0188 2.62 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 70.0654 6329.4 30 78.0109 16129.6 77 94.0058 4699 22 102.0109 8090 38 104.0267 11500.7 55 106.0423 35959.7 172 110.0007 9357.7 44 112.0165 12762.3 61 138.0322 18019.9 86 140.0035 208089.7 999 141.9827 17456.4 83 142.0192 49075.9 235 //