ACCESSION: MSBNK-Eawag-EA257905
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [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$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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
//
