ACCESSION: MSBNK-Eawag-EA257911
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, 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
CH$LINK: COMPTOX
DTXSID5020364
AC$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
//
