ACCESSION: MSBNK-Athens_Univ-AU272304
RECORD_TITLE: Ifosfamide; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2723
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$EXACT_MASS: 260.0248197
CH$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
C07047
CH$LINK: PUBCHEM
CID:3690
CH$LINK: INCHIKEY
HOMGKSMUEGBAAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3562
CH$LINK: COMPTOX
DTXSID7020760
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.842 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 261.0318
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0udi-0900000000-8cc7c9bea7a5459bd1ac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.9493 CH3Cl2O2+ 1 116.9505 -10.1
118.0048 C7H2O2+ 5 118.0049 -1.39
118.0408 C4H9NOP+ 3 118.0416 -6.77
118.9468 CH3Cl[37]ClO2+ 1 118.9481 -10.7
120.0202 C7H4O2+ 5 120.0206 -2.99
120.0565 C5H11ClN+ 3 120.0575 -7.59
122.0539 C5H11[37]ClN+ 1 122.0551 -9.64
123.9708 C5HO2P+ 4 123.9709 -0.16
125.9495 CH2ClNO2P+ 2 125.9506 -9.2
126.9693 C4ClN2O+ 4 126.9694 -0.56
127.9469 CH2[37]ClNO2P+ 1 127.9482 -10.54
127.9651 C5HClO2+ 3 127.966 -6.8
128.0247 Cl2H12NO2+ 4 128.024 5.92
129.9618 C5H[37]ClO2+ 1 129.9636 -13.16
135.971 C7HClO+ 5 135.971 -0.52
136.0151 C4H7ClNO2+ 4 136.016 -6.25
141.9807 C6H3ClO2+ 3 141.9816 -6.37
143.9606 C2H4Cl2NO2+ 2 143.9614 -4.96
143.9774 C6H3[37]ClO2+ 1 143.9792 -12.33
146.0354 C5H9NO2P+ 4 146.0365 -7.6
153.9808 C3H6ClNO2P+ 4 153.9819 -6.97
154.9841 C2[13]CH6ClNO2P+ 1 154.9858 -11.11
155.9776 C3H6[37]ClNO2P+ 1 155.9795 -12.32
156.9804 C5H2ClN2O2+ 4 156.9799 3.28
171.9919 C4H8Cl2NO2+ 3 171.9927 -4.56
173.9881 C4H8Cl[37]ClNO2+ 1 173.9903 -12.67
182.0118 C5H10ClNO2P+ 3 182.0132 -8.03
184.0084 C5H10[37]ClNO2P+ 1 184.0108 -13.28
232.9985 C5H12Cl2N2O2P+ 1 233.0008 -9.66
234.9948 C5H12Cl[37]ClN2O2P+ 1 234.9984 -15.22
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
116.9493 8992 58
118.0048 4332 28
118.0408 1132 7
118.9468 2720 17
120.0202 2404 15
120.0565 9760 63
122.0539 3568 23
123.9708 3588 23
125.9495 10064 65
126.9693 1704 11
127.9469 2920 19
127.9651 8220 53
128.0247 7824 51
129.9618 2448 15
135.971 992 6
136.0151 5456 35
141.9807 12640 82
143.9606 1512 9
143.9774 3484 22
146.0354 6640 43
153.9808 153184 999
154.9841 4252 27
155.9776 36660 239
156.9804 844 5
171.9919 2796 18
173.9881 788 5
182.0118 2984 19
184.0084 836 5
232.9985 1724 11
234.9948 788 5
//
