ACCESSION: MSBNK-Eawag-EA257913
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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
//