MassBank Record: EA257911



 Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA257911
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 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: splash10-0006-0900000000-8c0705ee62a5f9c7d44e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 0.08 58.0651 C3H8N+ 1 58.0651 0.25 62.9996 C2H4Cl+ 2 62.9996 0.41 64.9786 H2O2P+ 2 64.9787 -1.11 66.9944 H4O2P+ 2 66.9943 0.26 70.0652 C4H8N+ 2 70.0651 0.49 78.0105 C2H5ClN+ 2 78.0105 0.47 80.0261 C2H7ClN+ 2 80.0262 -0.17 91.9896 CH3NO2P+ 3 91.9896 0.64 92.0262 C3H7ClN+ 2 92.0262 0.51 94.0053 C5H2O2+ 3 94.0049 4.03 102.0104 C3H5NOP+ 4 102.0103 0.33 104.0262 C4H7ClN+ 3 104.0262 0.35 106.0419 C4H9ClN+ 2 106.0418 0.53 110.0002 C2H5ClNO2+ 1 110.0003 -1.3 111.9715 C2H4Cl2N+ 3 111.9715 -0.37 112.0159 C2H7ClNO2+ 1 112.016 -0.92 120.0209 C3H7NO2P+ 4 120.0209 0.32 122.0365 C3H9NO2P+ 3 122.0365 -0.09 123.9712 C6HClO+ 4 123.971 1.1 124.016 C3H7ClNO2+ 1 124.016 0.22 127.9663 CH4ClNO2P+ 3 127.9663 0.48 132.0207 C4H7NO2P+ 3 132.0209 -1.07 138.0315 C4H9ClNO2+ 1 138.0316 -0.96 140.0028 C4H8Cl2N+ 4 140.0028 0.14 141.982 C2H6ClNO2P+ 3 141.9819 0.29 142.0185 C4H10Cl2N+ 4 142.0185 0.2 154.0185 C5H10Cl2N+ 3 154.0185 -0.01 155.9973 C3H8ClNO2P+ 3 155.9976 -1.47 167.9976 C4H8ClNO2P+ 3 167.9976 0.12 171.0085 C3H9ClN2O2P+ 3 171.0085 0.3 174.0075 C4H10Cl2NO2+ 1 174.0083 -4.94 185.024 C4H11ClN2O2P+ 2 185.0241 -0.42 199.0397 C5H13ClN2O2P+ 2 199.0398 -0.54 203.9737 C4H9Cl2NO2P+ 1 203.9742 -2.83 221.0019 C4H12Cl2N2O2P+ 1 221.0008 4.9 233.0007 C5H12Cl2N2O2P+ 1 233.0008 -0.28 261.0321 C7H16Cl2N2O2P+ 1 261.0321 -0.02 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 56.0495 355721.3 58 58.0651 245273.2 40 62.9996 245792.8 40 64.9786 6588 1 66.9944 9279.5 1 70.0652 100969.4 16 78.0105 122353.7 20 80.0261 9188.4 1 91.9896 59230.4 9 92.0262 11080.8 1 94.0053 63528.2 10 102.0104 75544.6 12 104.0262 61426.1 10 106.0419 1339934.4 219 110.0002 269807.7 44 111.9715 20038.9 3 112.0159 80484.1 13 120.0209 1220441 200 122.0365 16078.3 2 123.9712 8689.7 1 124.016 17979.5 2 127.9663 20888.3 3 132.0207 14095.5 2 138.0315 848380.2 139 140.0028 6085754.2 999 141.982 218240.5 35 142.0185 1817469 298 154.0185 24490.9 4 155.9973 29747.2 4 167.9976 32973.3 5 171.0085 44755.2 7 174.0075 7031.9 1 185.024 26862.8 4 199.0397 20019.8 3 203.9737 23337.8 3 221.0019 7551.9 1 233.0007 251403.7 41 261.0321 177826.2 29 //