ACCESSION: MSBNK-LCSB-LU089503
RECORD_TITLE: Ifosfamide; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 895
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7327
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7323
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 260.0248
CH$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$LINK: CHEMSPIDER
3562
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.918 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9275464.09375
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0f6x-9710000000-4bd58828ddf0494122de
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.56
54.0338 C3H4N+ 1 54.0338 0.16
55.0543 C4H7+ 2 55.0542 1.36
56.0495 C3H6N+ 1 56.0495 0.04
57.0699 C4H9+ 2 57.0699 -0.4
58.0651 C3H8N+ 1 58.0651 -0.39
62.9996 C2H4Cl+ 2 62.9996 -0.32
63.9948 CH3ClN+ 3 63.9949 -0.59
67.0542 C5H7+ 2 67.0542 -0.57
68.0494 C4H6N+ 2 68.0495 -1.59
72.0443 C3H6NO+ 2 72.0444 -0.69
74.0965 C4H12N+ 2 74.0964 0.73
78.0105 C2H5ClN+ 3 78.0105 -0.41
80.0261 C2H7ClN+ 3 80.0262 -0.29
80.0494 C5H6N+ 2 80.0495 -0.66
82.0651 C5H8N+ 2 82.0651 -0.44
83.0729 C5H9N+ 2 83.073 -0.29
84.0808 C5H10N+ 2 84.0808 -0.13
92.0261 C3H7ClN+ 3 92.0262 -0.32
98.0001 CH5ClNO2+ 1 98.0003 -2.7
115.9662 ClH4NO2P+ 3 115.9663 -0.46
116.9503 CH3Cl2O2+ 1 116.9505 -1.69
118.0418 C5H9ClN+ 3 118.0418 -0.2
120.0575 C5H11ClN+ 3 120.0575 0.06
124.0159 C3H7ClNO2+ 2 124.016 -0.68
126.9711 C2H5ClO2P+ 3 126.971 0.63
127.9662 CH4ClNO2P+ 3 127.9663 -0.35
128.026 C5H7NOP+ 3 128.026 0.25
130.9656 C2H5Cl2O2+ 2 130.9661 -4.14
136.0157 C4H7ClNO2+ 3 136.016 -1.79
137.987 C3H6ClNOP+ 5 137.987 -0.2
138.0315 C4H9ClNO2+ 3 138.0316 -1.17
139.9662 C2H4ClNO2P+ 3 139.9663 -0.76
140.9867 C3H7ClO2P+ 5 140.9867 0
141.9819 C2H6ClNO2P+ 3 141.9819 -0.39
143.9612 C2H4Cl2NO2+ 1 143.9614 -1.21
146.0365 C5H9NO2P+ 4 146.0365 -0.26
153.9818 C3H6ClNO2P+ 4 153.9819 -0.49
154.9469 C3H4Cl2NP+ 3 154.9453 10.28
155.9973 C7H5ClO2+ 4 155.9973 0.07
156.9626 C3H6Cl2NP+ 3 156.9609 10.38
159.9924 C3H8Cl2NO2+ 1 159.9927 -1.71
160.0519 C6H11NO2P+ 4 160.0522 -1.57
164.047 C6H11ClNO2+ 3 164.0473 -1.75
164.9866 C5H7ClO2P+ 5 164.9867 -0.51
168.9627 C4H6Cl2NP+ 2 168.9609 10.16
171.0085 C3H9ClN2O2P+ 4 171.0085 0.44
171.9922 C4H8Cl2NO2+ 2 171.9927 -2.58
172.9572 C3H6Cl2NOP+ 3 172.9559 7.93
174.0081 C4H10Cl2NO2+ 2 174.0083 -1.38
182.0131 C5H10ClNO2P+ 3 182.0132 -0.44
182.9973 C6H9Cl2O2+ 3 182.9974 -0.69
185.024 C4H11ClN2O2P+ 3 185.0241 -0.44
186.0083 C5H10Cl2NO2+ 3 186.0083 -0.11
189.9586 C3H7Cl2NO2P+ 2 189.9586 0.16
199.0399 C6H13Cl2N2O+ 2 199.0399 -0.31
200.0238 C6H12Cl2NO2+ 2 200.024 -0.86
217.9895 C5H11Cl2NO2P+ 1 217.9899 -2.04
233.0008 C5H12Cl2N2O2P+ 1 233.0008 -0.11
261.032 C7H16Cl2N2O2P+ 1 261.0321 -0.22
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
53.0022 6171.4 1
54.0338 7023.2 2
55.0543 4519.2 1
56.0495 89938.8 26
57.0699 5958.5 1
58.0651 10633.2 3
62.9996 206902.3 60
63.9948 8399.8 2
67.0542 44787.7 13
68.0494 3613 1
72.0443 22199.7 6
74.0965 3692.6 1
78.0105 1601160.2 467
80.0261 42952.9 12
80.0494 6134.8 1
82.0651 50117.1 14
83.0729 10394.3 3
84.0808 37630.6 10
92.0261 3421324.8 999
98.0001 6778.9 1
115.9662 35666.9 10
116.9503 131207.8 38
118.0418 52902.2 15
120.0575 520755.4 152
124.0159 31410.5 9
126.9711 27031.6 7
127.9662 94428 27
128.026 50925.3 14
130.9656 3858.2 1
136.0157 42855.8 12
137.987 7401.2 2
138.0315 7121.3 2
139.9662 18195.4 5
140.9867 12209.5 3
141.9819 99959.8 29
143.9612 8427.5 2
146.0365 200993 58
153.9818 2559163 747
154.9469 28496.7 8
155.9973 12375.2 3
156.9626 7343.9 2
159.9924 7409.9 2
160.0519 4773.7 1
164.047 34176.7 9
164.9866 9900.8 2
168.9627 7360 2
171.0085 5883.6 1
171.9922 10097 2
172.9572 18139.4 5
174.0081 7768.7 2
182.0131 548207.9 160
182.9973 5429.9 1
185.024 8590.1 2
186.0083 3436 1
189.9586 7643.7 2
199.0399 4011.7 1
200.0238 144380.1 42
217.9895 9986.3 2
233.0008 592621.6 173
261.032 330945 96
//
