MassBank Record: EA257913



 Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA257913
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$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: splash10-01ox-6900000000-fc2845c75bbccc83ad99 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 54.0337 C3H4N+ 1 54.0338 -1.77 56.0494 C3H6N+ 1 56.0495 -0.64 57.0573 C3H7N+ 1 57.0573 -0.54 58.0651 C3H8N+ 1 58.0651 -0.79 62.9996 C2H4Cl+ 2 62.9996 0.09 64.9787 H2O2P+ 2 64.9787 0.27 66.9944 H4O2P+ 2 66.9943 0.41 68.0495 C4H6N+ 2 68.0495 -0.08 70.0651 C4H8N+ 2 70.0651 0.06 78.0105 C2H5ClN+ 2 78.0105 0.09 79.9896 H3NO2P+ 3 79.9896 0.11 87.9948 C3H3ClN+ 3 87.9949 -0.95 91.9896 CH3NO2P+ 3 91.9896 -0.02 94.0052 C5H2O2+ 3 94.0049 3.18 98.0002 CH5ClNO2+ 1 98.0003 -1.25 102.0103 C3H5NOP+ 3 102.0103 -0.46 104.0261 C4H7ClN+ 4 104.0262 -0.32 106.0052 C2H5NO2P+ 3 106.0052 -0.67 106.0417 C3H9NOP+ 3 106.0416 0.69 110.0001 C2H5ClNO2+ 1 110.0003 -2.3 112.0158 C2H7ClNO2+ 1 112.016 -1.63 113.9872 C2H6Cl2N+ 3 113.9872 -0.01 120.0209 C3H7NO2P+ 4 120.0209 -0.26 123.9712 C6HClO+ 4 123.971 1.1 124.0157 C3H7ClNO2+ 1 124.016 -2.04 127.9664 C2H4Cl2NO+ 3 127.9664 -0.28 138.0313 C4H9ClNO2+ 1 138.0316 -2.26 140.0028 C4H8Cl2N+ 4 140.0028 -0.15 141.9819 C2H6ClNO2P+ 3 141.9819 -0.49 142.0184 C3H10ClNOP+ 4 142.0183 0.6 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 54.0337 7448.5 7 56.0494 242519.4 257 57.0573 10632 11 58.0651 109521.3 116 62.9996 631462.9 671 64.9787 25461.6 27 66.9944 6209.4 6 68.0495 13139.8 13 70.0651 45211.8 48 78.0105 126240.7 134 79.9896 21548.7 22 87.9948 6794.4 7 91.9896 101304.2 107 94.0052 50485.3 53 98.0002 9361.9 9 102.0103 67562.7 71 104.0261 101075.8 107 106.0052 45146.3 48 106.0417 157843.1 167 110.0001 38815.4 41 112.0158 74847.7 79 113.9872 13267.7 14 120.0209 195844.2 208 123.9712 20663.7 21 124.0157 28126.8 29 127.9664 7875.6 8 138.0313 54955 58 140.0028 939351.4 999 141.9819 93062.9 98 142.0184 202029.3 214 //