ACCESSION: MSBNK-UFZ-WANA0030237762PH
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Cyclophosphamide
CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₅Cl₂N₂O₂P
CH$EXACT_MASS: 260.02481971
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.502 min

MS$FOCUSED_ION: BASE_PEAK 261.0332
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9886308
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 3.11.2

PK$SPLASH: splash10-052f-4900000000-04546da2186f6a6f0235
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.79
  56.0492 C3H6N+ 1 56.0495 -4.82
  57.057 C3H7N+ 1 57.0573 -4.56
  58.0649 C3H8N+ 1 58.0651 -4.37
  62.9994 CH4OP+ 2 62.9994 -0.66
  70.065 C4H8N+ 1 70.0651 -1.95
  91.9897 C2H3ClNO+ 3 91.9898 -0.87
  94.0053 CH5NO2P+ 3 94.0052 0.68
  102.0103 C3H5NOP+ 3 102.0103 -0.57
  104.0262 C4H7ClN+ 3 104.0262 0.46
  106.0418 C4H9ClN+ 4 106.0418 -0.49
  110.0001 C2H5ClNO2+ 1 110.0003 -2.27
  111.9716 C2H4Cl2N+ 2 111.9715 0.8
  112.0158 C2H7ClNO2+ 1 112.016 -2.01
  120.0208 C3H7NO2P+ 4 120.0209 -0.36
  124.0159 C3H7ClNO2+ 2 124.016 -0.84
  138.0315 C4H9ClNO2+ 3 138.0316 -1.2
  140.0028 C4H8Cl2N+ 5 140.0028 -0.3
  141.9818 C2H6ClNO2P+ 3 141.9819 -0.51
  142.0184 C4H10Cl2N+ 5 142.0185 -0.31
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  54.0338 1387.3 5
  56.0492 89069.2 370
  57.057 2821.4 11
  58.0649 47781.6 198
  62.9994 103182.3 429
  70.065 11067 46
  91.9897 2721.6 11
  94.0053 3868.5 16
  102.0103 9777.5 40
  104.0262 12501.8 52
  106.0418 46921.8 195
  110.0001 14902.6 62
  111.9716 1854.2 7
  112.0158 11399.2 47
  120.0208 43410.3 180
  124.0159 3385.9 14
  138.0315 25075.6 104
  140.0028 240114 999
  141.9818 14568.2 60
  142.0184 61345.5 255
//