MassBank Record: EA257912



 Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA257912
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-0006-2900000000-a299026342c77e92c48c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 54.0338 C3H4N+ 1 54.0338 0.27 56.0495 C3H6N+ 1 56.0495 -0.28 58.0651 C3H8N+ 1 58.0651 -0.1 62.9996 C2H4Cl+ 2 62.9996 0.41 64.9787 H2O2P+ 2 64.9787 0.58 66.9944 H4O2P+ 2 66.9943 0.86 70.0651 C4H8N+ 2 70.0651 0.06 78.0105 C2H5ClN+ 2 78.0105 0.21 79.9895 H3NO2P+ 3 79.9896 -1.02 80.0263 C2H7ClN+ 2 80.0262 1.96 91.9896 CH3NO2P+ 3 91.9896 0.31 92.0262 C3H7ClN+ 2 92.0262 0.29 94.0053 C5H2O2+ 3 94.0049 3.5 98.0003 CH5ClNO2+ 1 98.0003 -0.13 102.0103 C3H5NOP+ 4 102.0103 -0.07 104.0262 C4H7ClN+ 4 104.0262 -0.03 106.0052 C2H5NO2P+ 3 106.0052 -0.01 106.0418 C4H9ClN+ 3 106.0418 0.16 110.0002 C2H5ClNO2+ 1 110.0003 -1.57 111.9715 C2H4Cl2N+ 3 111.9715 -0.45 112.0158 C2H7ClNO2+ 1 112.016 -1.72 113.9872 C2H6Cl2N+ 3 113.9872 0.52 114.0104 C4H5NOP+ 3 114.0103 0.55 120.0209 C3H7NO2P+ 4 120.0209 -0.1 123.9713 C2H4ClNOP+ 4 123.9714 -0.52 124.0157 C3H7ClNO2+ 1 124.016 -2.28 127.9665 C2H4Cl2NO+ 3 127.9664 0.82 132.0208 C4H7NO2P+ 3 132.0209 -0.77 138.0314 C4H9ClNO2+ 1 138.0316 -1.4 140.0029 C4H8Cl2N+ 4 140.0028 0.21 141.9819 C2H6ClNO2P+ 3 141.9819 -0.35 142.0185 C4H10Cl2N+ 4 142.0185 -0.22 154.0184 C5H10Cl2N+ 3 154.0185 -0.4 155.9974 C3H8ClNO2P+ 3 155.9976 -1.34 171.009 C4H9Cl2N2O+ 2 171.0086 2.31 PK$NUM_PEAK: 35 PK$PEAK: m/z int. rel.int. 54.0338 6959 2 56.0495 329241.9 119 58.0651 164936 59 62.9996 554755.2 201 64.9787 10633.2 3 66.9944 11539.3 4 70.0651 74375.5 26 78.0105 149981.5 54 79.9895 15305 5 80.0263 7801.5 2 91.9896 95178.4 34 92.0262 11056.2 4 94.0053 79258.8 28 98.0003 6331.9 2 102.0103 83122.5 30 104.0262 119327.6 43 106.0052 44788.5 16 106.0418 512685.5 185 110.0002 98807.7 35 111.9715 29303 10 112.0158 83716.4 30 113.9872 19356.5 7 114.0104 10067.2 3 120.0209 578947 210 123.9713 21052.7 7 124.0157 23182.4 8 127.9665 7810.3 2 132.0208 7736.5 2 138.0314 262446.1 95 140.0029 2753835.7 999 141.9819 199321.5 72 142.0185 736930.9 267 154.0184 17246.8 6 155.9974 6521.4 2 171.009 9602.4 3 //