MassBank Record: EA257904



 Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA257904
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 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: splash10-0006-0930000000-d7459c8d20a8fc59f6f0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.1 58.0651 C3H8N+ 1 58.0651 0.07 62.9995 CH4OP+ 2 62.9994 1.15 70.0651 C4H8N+ 1 70.0651 -0.65 78.0105 C2H5ClN+ 2 78.0105 -0.04 91.9898 C2H3ClNO+ 2 91.9898 -0.19 94.0054 C5H2O2+ 3 94.0049 4.78 104.0264 C4H7ClN+ 3 104.0262 2.76 106.0419 C4H9ClN+ 2 106.0418 0.72 110.0002 C2H5ClNO2+ 1 110.0003 -1.39 112.0158 C2H7ClNO2+ 1 112.016 -1.81 120.0209 C3H7NO2P+ 4 120.0209 0.24 122.0365 C3H9NO2P+ 3 122.0365 -0.59 138.0315 C4H9ClNO2+ 1 138.0316 -0.74 140.003 C4H8Cl2N+ 3 140.0028 0.92 142.0185 C4H10Cl2N+ 4 142.0185 0.13 154.019 C5H10Cl2N+ 2 154.0185 3.37 155.9973 C3H8ClNO2P+ 3 155.9976 -1.66 171.0084 C3H9ClN2O2P+ 3 171.0085 -0.46 174.0082 C4H10Cl2NO2+ 1 174.0083 -0.46 185.0242 C4H11ClN2O2P+ 2 185.0241 0.39 197.0245 C6H11Cl2N2O+ 2 197.0243 0.94 199.0396 C5H13ClN2O2P+ 2 199.0398 -0.59 203.9739 C4H9Cl2NO2P+ 1 203.9742 -1.5 221.0004 C4H12Cl2N2O2P+ 1 221.0008 -1.75 225.0546 C7H15ClN2O2P+ 1 225.0554 -3.59 233.0008 C5H12Cl2N2O2P+ 1 233.0008 0.15 261.0321 C7H16Cl2N2O2P+ 1 261.0321 -0.02 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 56.0495 307779.6 28 58.0651 348680.1 31 62.9995 124964 11 70.0651 92225.6 8 78.0105 101972.1 9 91.9898 32891.6 2 94.0054 37820.1 3 104.0264 20038.2 1 106.0419 3945203.9 358 110.0002 445507.4 40 112.0158 45853.7 4 120.0209 1712557.4 155 122.0365 25779.4 2 138.0315 1545123.5 140 140.003 10979514.8 999 142.0185 3677620.5 334 154.019 34374.2 3 155.9973 65040 5 171.0084 58661.1 5 174.0082 23830.8 2 185.0242 201467.2 18 197.0245 32640.2 2 199.0396 141457.7 12 203.9739 33831.1 3 221.0004 19069.6 1 225.0546 23257.1 2 233.0008 3198074.2 290 261.0321 6542092.9 595 //