ACCESSION: MSBNK-LCSB-LU089505
RECORD_TITLE: Ifosfamide; LC-ESI-QFT; MS2; CE: 75; 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 7289
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7287
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 8961358
MS$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$SPLASH: splash10-01ox-9200000000-37e61363aa56e16d5cdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 -0.09
53.9973 C2NO+ 1 53.9974 -2.16
54.0338 C3H4N+ 1 54.0338 0.37
55.0542 C4H7+ 2 55.0542 0.32
56.0495 C3H6N+ 1 56.0495 0.1
57.0573 C3H7N+ 1 57.0573 0.25
57.0699 C4H9+ 2 57.0699 -0.47
58.0651 C3H8N+ 1 58.0651 0.4
59.0491 C3H7O+ 2 59.0491 -0.33
62.9996 C2H4Cl+ 2 62.9996 -0.5
63.9948 CH3ClN+ 3 63.9949 -0.77
64.9786 H2O2P+ 2 64.9787 -0.91
65.0385 C5H5+ 2 65.0386 -0.57
67.0417 C4H5N+ 2 67.0417 0.04
67.0542 C5H7+ 2 67.0542 -0.79
68.0494 C4H6N+ 2 68.0495 -1.02
70.0651 C4H8N+ 2 70.0651 -0.54
72.0443 C3H6NO+ 2 72.0444 -0.79
78.0105 C2H5ClN+ 3 78.0105 -0.31
78.9942 CH4O2P+ 2 78.9943 -1.81
80.0262 C2H7ClN+ 3 80.0262 0
80.0494 C5H6N+ 2 80.0495 -0.37
81.0572 C5H7N+ 2 81.0573 -1.25
82.0651 C5H8N+ 2 82.0651 -0.53
83.073 C5H9N+ 2 83.073 0.36
84.0808 C5H10N+ 2 84.0808 -0.23
87.9947 C2H3NOP+ 3 87.9947 0.03
90.0104 C2H5NOP+ 3 90.0103 0.66
92.0261 C3H7ClN+ 3 92.0262 -0.32
95.9515 CH2ClOP+ 2 95.9526 -12.19
97.0049 C2H6ClO2+ 1 97.0051 -2.23
98.0002 CH5ClNO2+ 1 98.0003 -1.76
99.9947 C3H3NOP+ 4 99.9947 0.51
102.0104 C3H5NOP+ 4 102.0103 0.42
106.0052 C2H5NO2P+ 4 106.0052 0.06
109.0049 C3H6ClO2+ 3 109.0051 -1.82
112.0156 C2H7ClNO2+ 1 112.016 -3.47
114.9708 CH5ClO2P+ 4 114.971 -2.06
115.9663 ClH4NO2P+ 3 115.9663 0.59
116.9503 CH3Cl2O2+ 1 116.9505 -1.75
118.0052 C3H5NO2P+ 5 118.0052 -0.44
118.0417 C4H9NOP+ 3 118.0416 0.39
120.0209 C3H7NO2P+ 5 120.0209 -0.18
120.0575 C5H11ClN+ 3 120.0575 0
123.9712 C2H4ClNOP+ 4 123.9714 -0.95
124.0158 C3H7ClNO2+ 2 124.016 -1.48
125.9506 CH2ClNO2P+ 2 125.9506 -0.46
126.9709 C2H5ClO2P+ 4 126.971 -0.57
127.9663 CH4ClNO2P+ 3 127.9663 -0.11
128.0259 C5H7NOP+ 3 128.026 -0.23
130.9657 C2H5Cl2O2+ 2 130.9661 -3.09
136.0158 C4H7ClNO2+ 3 136.016 -1.45
138.0316 C4H9ClNO2+ 3 138.0316 -0.29
141.9819 C2H6ClNO2P+ 3 141.9819 0.14
143.9611 C2H4Cl2NO2+ 1 143.9614 -1.63
146.0366 C5H9NO2P+ 4 146.0365 0.16
147.0206 C6H8ClO2+ 4 147.0207 -0.58
153.9819 C3H6ClNO2P+ 4 153.9819 -0.29
154.9468 C3H4Cl2NP+ 3 154.9453 9.89
160.0519 C6H11NO2P+ 4 160.0522 -1.76
171.9921 C4H8Cl2NO2+ 2 171.9927 -3.11
172.9573 C3H6Cl2NOP+ 3 172.9559 8.19
182.0129 C5H10ClNO2P+ 3 182.0132 -1.53
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
53.0022 11394.4 3
53.9973 3083.8 1
54.0338 34360.5 11
55.0542 13029 4
56.0495 633452.7 210
57.0573 8214.4 2
57.0699 7953.4 2
58.0651 31518.8 10
59.0491 11763.6 3
62.9996 2027014.5 673
63.9948 57166 18
64.9786 8842.3 2
65.0385 12319.2 4
67.0417 10797.2 3
67.0542 46066.5 15
68.0494 23430.6 7
70.0651 15801.1 5
72.0443 56000.6 18
78.0105 756927 251
78.9942 4998.6 1
80.0262 33543.2 11
80.0494 22525.5 7
81.0572 8202 2
82.0651 61462.2 20
83.073 18533 6
84.0808 29965.4 9
87.9947 5617.1 1
90.0104 6567.4 2
92.0261 3008543.2 999
95.9515 4676 1
97.0049 6642.2 2
98.0002 52991 17
99.9947 20131.9 6
102.0104 3151.8 1
106.0052 28052.6 9
109.0049 34482.6 11
112.0156 3547.8 1
114.9708 4528.6 1
115.9663 17744.3 5
116.9503 314775.1 104
118.0052 19772.7 6
118.0417 27666.8 9
120.0209 27311.6 9
120.0575 164803.8 54
123.9712 6878.8 2
124.0158 47817.7 15
125.9506 4180.8 1
126.9709 12753.8 4
127.9663 57244.3 19
128.0259 53661.6 17
130.9657 3617.8 1
136.0158 89502.7 29
138.0316 11092.5 3
141.9819 74778.3 24
143.9611 18108 6
146.0366 24472.7 8
147.0206 4432.3 1
153.9819 693100.4 230
154.9468 9712.5 3
160.0519 3692.3 1
171.9921 7564.6 2
172.9573 6180.7 2
182.0129 5185.2 1
//
