MassBank Record: EA257905



 Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA257905
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$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: splash10-0006-0900000000-33cb20e845200f9d2618 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.28 58.0651 C3H8N+ 1 58.0651 0.07 62.9996 C2H4Cl+ 2 62.9996 0.09 70.0651 C4H8N+ 2 70.0651 -0.08 78.0105 C2H5ClN+ 2 78.0105 -0.17 91.9897 C2H3ClNO+ 3 91.9898 -0.74 94.0052 C5H2O2+ 3 94.0049 2.97 102.0102 C3H5NOP+ 3 102.0103 -0.85 104.0262 C4H7ClN+ 3 104.0262 0.54 106.0418 C4H9ClN+ 3 106.0418 0.25 110.0002 C2H5ClNO2+ 1 110.0003 -1.11 111.9719 C2H4Cl2N+ 2 111.9715 2.85 112.0157 C2H7ClNO2+ 1 112.016 -2.79 113.9869 CH6ClNOP+ 4 113.987 -0.83 114.0104 C5H5ClN+ 3 114.0105 -0.55 120.0209 C3H7NO2P+ 4 120.0209 0.24 124.0158 C3H7ClNO2+ 1 124.016 -1.15 127.9662 CH4ClNO2P+ 3 127.9663 -0.77 132.0206 C4H7NO2P+ 2 132.0209 -1.83 138.0315 C4H9ClNO2+ 1 138.0316 -0.89 140.0029 C4H8Cl2N+ 3 140.0028 0.56 141.9823 C3H6Cl2NO+ 3 141.9821 1.16 142.0185 C4H10Cl2N+ 4 142.0185 -0.15 154.0183 C4H10ClNOP+ 3 154.0183 0.1 155.998 C4H8Cl2NO+ 3 155.9977 1.31 167.9976 C4H8ClNO2P+ 3 167.9976 0.42 171.0086 C4H9Cl2N2O+ 3 171.0086 -0.2 174.0079 C4H10Cl2NO2+ 1 174.0083 -2.07 185.0239 C4H11ClN2O2P+ 2 185.0241 -0.96 197.0237 C5H11ClN2O2P+ 2 197.0241 -1.92 199.0396 C5H13ClN2O2P+ 2 199.0398 -0.85 203.9742 C4H9Cl2NO2P+ 1 203.9742 -0.28 233.0007 C5H12Cl2N2O2P+ 1 233.0008 -0.46 261.0328 C7H16Cl2N2O2P+ 1 261.0321 2.7 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 56.0495 565299.9 55 58.0651 409370.6 40 62.9996 484473 47 70.0651 173717.2 17 78.0105 225542.1 22 91.9897 83205.8 8 94.0052 120686.9 11 102.0102 138140.1 13 104.0262 111624.5 11 106.0418 2217251.9 219 110.0002 428889.1 42 111.9719 37515.2 3 112.0157 137851.4 13 113.9869 13517 1 114.0104 16974.4 1 120.0209 1958212.5 193 124.0158 19228 1 127.9662 12968 1 132.0206 19666.1 1 138.0315 1317637.2 130 140.0029 10088137.9 999 141.9823 357028.1 35 142.0185 2740880.4 271 154.0183 59865.1 5 155.998 43484.9 4 167.9976 54165 5 171.0086 72904.9 7 174.0079 15333.4 1 185.0239 52509.7 5 197.0237 29940.2 2 199.0396 36851.4 3 203.9742 41233.5 4 233.0007 363491.6 35 261.0328 329804.1 32 //