ACCESSION: MSBNK-UFZ-WANA003025AF82PH
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-06r6-9700000000-bcdc92a65c609a1e06c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.29
  56.0494 C3H6N+ 1 56.0495 -2.09
  57.0573 C3H7N+ 1 57.0573 -0.75
  58.065 C3H8N+ 1 58.0651 -2.08
  62.9995 C2H4Cl+ 2 62.9996 -0.86
  70.0651 C4H8N+ 2 70.0651 -0.1
  78.0106 C2H5ClN+ 2 78.0105 1.21
  91.9898 C2H3ClNO+ 2 91.9898 0.29
  106.042 ClH12N2P+ 3 106.0421 -1.12
  110.0004 C2H5ClNO2+ 1 110.0003 0.51
  111.9718 C2H4Cl2N+ 2 111.9715 2.64
  112.016 C2H7ClNO2+ 1 112.016 0.51
  120.0211 C4H7ClNO+ 5 120.0211 0.65
  124.0159 C3H7ClNO2+ 2 124.016 -0.72
  140.0031 Cl2H11N2P+ 3 140.0031 -0.23
  142.0188 Cl2H13N2P+ 3 142.0188 -0.03
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  54.0338 1707.5 19
  56.0494 57440.2 644
  57.0573 2530.2 28
  58.065 27620.9 309
  62.9995 89032.5 999
  70.0651 6903.6 77
  78.0106 12712.2 142
  91.9898 3481.1 39
  106.042 19944.9 223
  110.0004 5190.3 58
  111.9718 2307.2 25
  112.016 8425.8 94
  120.0211 18876.5 211
  124.0159 1685.5 18
  140.0031 88862 997
  142.0188 18934.2 212
//