ACCESSION: MSBNK-Eawag-EA257912
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 75%; 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 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
//
