MassBank Record: EA257914



 Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA257914
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2579

CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxidanylidene-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$LINK: KEGG D07760 CH$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: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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 6.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 261.0328 MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001l-0970000000-83e0f5b88b6fbe0a1ea7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 78.0106 C2H5ClN+ 2 78.0105 0.73 94.0048 C5H2O2+ 2 94.0049 -1.5 106.0419 C4H9ClN+ 2 106.0418 0.91 110.0002 C2H5ClNO2+ 1 110.0003 -1.02 120.021 C3H7NO2P+ 4 120.0209 0.65 122.0363 C3H9NO2P+ 3 122.0365 -1.65 138.0314 C4H9ClNO2+ 1 138.0316 -1.69 140.0029 C4H8Cl2N+ 3 140.0028 0.35 142.0186 C4H10Cl2N+ 3 142.0185 0.63 155.9976 C3H8ClNO2P+ 3 155.9976 0 163.0633 C6H12ClN2O+ 2 163.0633 0.14 171.0083 C3H9ClN2O2P+ 3 171.0085 -1.1 197.0241 C5H11ClN2O2P+ 2 197.0241 -0.3 199.0398 C5H13ClN2O2P+ 2 199.0398 0.11 225.0558 C7H15ClN2O2P+ 1 225.0554 1.52 233.0009 C5H12Cl2N2O2P+ 1 233.0008 0.32 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 78.0106 23090.6 3 94.0048 13277.6 1 106.0419 2011370.7 299 110.0002 21049.8 3 120.021 120164.9 17 122.0363 9625.1 1 138.0314 11597.9 1 140.0029 4119467.6 613 142.0186 1611893.8 240 155.9976 28214.5 4 163.0633 7188.2 1 171.0083 15236.8 2 185.0242 140377.2784 20 197.0241 20418 3 199.0398 85297.2 12 225.0558 43145.8 6 233.0009 6705727.7 999 //