ACCESSION: MSBNK-UFZ-WANA0030213166PH
RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0006-2900000000-778579302d8e20923977
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.88
  58.0649 C3H8N+ 1 58.0651 -4.51
  62.9994 CH4OP+ 2 62.9994 -0.66
  70.065 C4H8N+ 1 70.0651 -1.84
  78.0104 C2H5ClN+ 2 78.0105 -1.04
  94.0052 CH5NO2P+ 3 94.0052 0.03
  102.0103 C3H5NOP+ 4 102.0103 -0.12
  104.0261 C4H7ClN+ 4 104.0262 -0.06
  106.0418 C4H9ClN+ 4 106.0418 -0.49
  110.0001 C2H5ClNO2+ 1 110.0003 -2.06
  111.9716 C2H4Cl2N+ 2 111.9715 0.87
  112.0157 C2H7ClNO2+ 1 112.016 -2.42
  120.0208 C3H7NO2P+ 4 120.0209 -0.36
  124.0155 C3H7ClNO2+ 1 124.016 -3.86
  138.0315 C4H9ClNO2+ 3 138.0316 -1.09
  140.0028 C4H8Cl2N+ 5 140.0028 -0.41
  141.9819 C2H6ClNO2P+ 3 141.9819 -0.3
  142.0184 C4H10Cl2N+ 5 142.0185 -0.53
  233.0002 C5H12Cl2N2O2P+ 1 233.0008 -2.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  56.0492 105634.2 201
  58.0649 67939.6 129
  62.9994 86206.3 164
  70.065 15820.6 30
  78.0104 19281.1 36
  94.0052 7109.6 13
  102.0103 11108.5 21
  104.0261 10060.2 19
  106.0418 109846.3 209
  110.0001 33138.1 63
  111.9716 2114 4
  112.0157 15548.7 29
  120.0208 89184.8 170
  124.0155 2445.5 4
  138.0315 71974.6 137
  140.0028 523005.4 999
  141.9819 24204.1 46
  142.0184 135855.4 259
  233.0002 5562.3 10
//