ACCESSION: MSBNK-UFZ-WANA2348213166PH
RECORD_TITLE: Ifosfamide; 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$NAME: Ifosfamide
CH$NAME: N,3-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: ClCCNP1(=O)OCCCN1CCCl
CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12)
CH$LINK: CAS 3778-73-2
CH$LINK: CHEBI 5864
CH$LINK: KEGG D00343
CH$LINK: PUBCHEM CID:3690
CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3562
CH$LINK: COMPTOX DTXSID7020760

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 7.030 min

MS$FOCUSED_ION: BASE_PEAK 307.1122
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2372248
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$SPLASH: splash10-0006-9000000000-e13f1cf1c519562dfd96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.48
  58.0651 C3H8N+ 1 58.0651 -0.43
  67.0543 C5H7+ 2 67.0542 1.17
  72.0446 C3H6NO+ 2 72.0444 2.33
  78.0107 C2H5ClN+ 2 78.0105 2.19
  80.0264 C2H7ClN+ 2 80.0262 2.65
  92.0264 C3H7ClN+ 2 92.0262 2.85
  114.1282 C7H16N+ 1 114.1277 4.18
  115.9665 CH4Cl2NO+ 2 115.9664 0.88
  116.9506 CH3Cl2O2+ 1 116.9505 1.24
  123.9716 C3H4Cl2N+ 3 123.9715 0.47
  124.0163 C3H7ClNO2+ 2 124.016 2.73
  126.9716 C3H5Cl2O+ 2 126.9712 3.21
  128.0263 C6H7ClN+ 3 128.0262 0.94
  132.0812 C5H13N2P+ 1 132.0811 0.94
  141.9823 C3H6Cl2NO+ 3 141.9821 1.47
  182.0138 C2H13Cl2N2OP+ 3 182.0137 0.49
  233.0016 C5H12Cl2N2O2P+ 1 233.0008 3.64
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  56.0494 27290.3 50
  58.0651 1968.6 3
  67.0543 6026.5 11
  72.0446 3208.3 5
  78.0107 93420.4 172
  80.0264 5056.6 9
  92.0264 542130.6 999
  114.1282 5471.1 10
  115.9665 2309.3 4
  116.9506 20490.6 37
  123.9716 1312.1 2
  124.0163 2865.7 5
  126.9716 2531.4 4
  128.0263 7480.7 13
  132.0812 1950.4 3
  141.9823 16536.1 30
  182.0138 9103.1 16
  233.0016 4394.1 8
//