ACCESSION: MSBNK-LCSB-LU023705
RECORD_TITLE: Crufomate; 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 237
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9578
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9577
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Crufomate
CH$NAME: N-[(4-tert-butyl-2-chlorophenoxy)-methoxyphosphoryl]methanamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H19ClNO3P
CH$EXACT_MASS: 291.0791
CH$SMILES: CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)C
CH$IUPAC: InChI=1S/C12H19ClNO3P/c1-12(2,3)9-6-7-11(10(13)8-9)17-18(15,14-4)16-5/h6-8H,1-5H3,(H,14,15)
CH$LINK: CAS
299-86-5
CH$LINK: CHEBI
82111
CH$LINK: KEGG
D03610
CH$LINK: PUBCHEM
CID:9300
CH$LINK: INCHIKEY
BOFHKBLZOYVHSI-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8941
AC$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$CHROMATOGRAPHY: RETENTION_TIME 18.298 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 292.0864
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22954233.25
MS$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$SPLASH: splash10-004i-5910000000-510c9ae8071f3529f8f7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.62
53.0386 C4H5+ 2 53.0386 -0.19
53.9974 C2NO+ 1 53.9974 -1.46
55.0542 C4H7+ 2 55.0542 -1
57.0699 C4H9+ 2 57.0699 0.01
59.9997 CH3NP+ 2 59.9998 -0.31
64.9787 H2O2P+ 2 64.9787 -0.41
65.0385 C5H5+ 2 65.0386 -1.36
67.0543 C5H7+ 2 67.0542 0.61
75.0229 C6H3+ 2 75.0229 -0.96
78.0103 CH5NOP+ 3 78.0103 0.21
78.0464 C6H6+ 2 78.0464 -0.61
78.9943 CH4O2P+ 2 78.9943 -0.26
79.0543 C6H7+ 2 79.0542 0.79
86.9996 C4H4Cl+ 3 86.9996 -0.1
89.0384 C7H5+ 2 89.0386 -1.59
91.0542 C7H7+ 2 91.0542 -0.17
93.0335 C6H5O+ 3 93.0335 -0.11
94.0051 CH5NO2P+ 3 94.0052 -1.03
94.0413 C6H6O+ 3 94.0413 0.23
94.0651 C6H8N+ 1 94.0651 -0.32
95.0492 C6H7O+ 3 95.0491 1.07
95.9764 CH4ClNP+ 3 95.9764 -0.13
96.9605 CH3ClOP+ 1 96.9605 -0.04
98.9995 C5H4Cl+ 3 98.9996 -0.74
103.0542 C8H7+ 2 103.0542 -0.34
104.0619 C8H8+ 2 104.0621 -1.47
105.0698 C8H9+ 2 105.0699 -0.32
107.0491 C7H7O+ 3 107.0491 -0.3
108.0209 C2H7NO2P+ 3 108.0209 -0.37
108.057 C7H8O+ 3 108.057 0.09
109.0284 C6H5O2+ 3 109.0284 -0.14
111.044 C6H7O2+ 3 111.0441 -0.76
112.0158 CH7NO3P+ 3 112.0158 -0.14
112.9997 C2H6ClO3+ 1 113 -2.63
113.0149 C5H6OP+ 3 113.0151 -1.79
115.0542 C9H7+ 2 115.0542 0.17
116.062 C9H8+ 2 116.0621 -0.32
117.0698 C9H9+ 2 117.0699 -0.35
119.0856 C9H11+ 2 119.0855 0.43
122.0601 C7H8NO+ 1 122.06 0.24
122.0724 C8H10O+ 3 122.0726 -1.72
123.0442 C7H7O2+ 3 123.0441 0.88
124.0078 C3H8ClNP+ 3 124.0077 0.32
125.0152 C7H6Cl+ 3 125.0153 -0.21
125.0595 C7H9O2+ 3 125.0597 -1.33
126.0314 C2H9NO3P+ 3 126.0315 -0.12
126.9944 C5H4O2P+ 3 126.9943 0.64
128.0025 C6H5ClO+ 3 128.0023 0.89
128.0358 ClH14O3P+ 2 128.0364 -4.63
128.062 C10H8+ 3 128.0621 -0.78
129.0101 C6H6ClO+ 3 129.0102 -0.63
129.0698 C10H9+ 3 129.0699 -0.75
129.982 CH6ClNO2P+ 3 129.9819 0.24
130.0777 C10H10+ 3 130.0777 -0.14
130.9658 CH5ClO3P+ 1 130.9659 -0.74
131.0854 C10H11+ 3 131.0855 -1.04
133.0648 C9H9O+ 3 133.0648 -0.23
137.096 C9H13O+ 3 137.0961 -0.69
138.0103 C6H5NOP+ 3 138.0103 -0.39
139.0058 C9HNO+ 2 139.0053 3.76
140.0471 C3H11NO3P+ 3 140.0471 -0.21
141.0099 C6H6O2P+ 3 141.01 -0.5
143.0258 C7H8ClO+ 3 143.0258 0.02
147.0805 C10H11O+ 4 147.0804 0.25
148.0756 C9H10NO+ 2 148.0757 -0.85
152.0387 C9H9Cl+ 3 152.0387 -0.2
153.0096 C7H6O2P+ 3 153.01 -2.26
155.0257 C7H8O2P+ 3 155.0256 0.47
163.0989 C10H13NO+ 2 163.0992 -1.92
165.0905 C10H13O2+ 3 165.091 -3.21
168.0208 C7H7NO2P+ 3 168.0209 -0.61
169.0414 C8H10O2P+ 3 169.0413 0.48
172.955 C6H3ClO2P+ 1 172.9554 -1.99
172.9998 C7H6ClO3+ 2 173 -1.08
174.971 C6H5ClO2P+ 2 174.971 -0.36
181.0412 C9H10O2P+ 3 181.0413 -0.62
186.0314 C7H9NO3P+ 3 186.0315 -0.44
187.0153 C8H8ClO3+ 2 187.0156 -1.82
188.9742 C6H5ClNO2P+ 4 188.9741 0.33
189.9582 C6H4ClO3P+ 2 189.9581 0.3
190.9658 C6H5ClO3P+ 3 190.9659 -0.71
192.9814 C6H7ClO3P+ 2 192.9816 -1.21
202.966 C7H5ClO3P+ 2 202.9659 0.29
203.9976 C7H8ClNO2P+ 3 203.9976 -0.01
204.9818 C7H7ClO3P+ 2 204.9816 1.16
210.0679 C10H13NO2P+ 2 210.0678 0.18
211.0518 C10H12O3P+ 3 211.0519 -0.06
215.0019 C9H9ClO2P+ 1 215.0023 -1.89
222.0082 C7H10ClNO3P+ 2 222.0081 0.45
222.9919 C10H7ClNOP+ 1 222.9948 -13.23
230.0131 C9H10ClNO2P+ 2 230.0132 -0.42
230.9972 C9H9ClO3P+ 2 230.9972 -0.11
236.0241 C8H12ClNO3P+ 2 236.0238 1.32
260.0598 C11H16ClNO2P+ 1 260.0602 -1.58
261.0439 C11H15ClO3P+ 1 261.0442 -1.24
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
53.0022 93263.7 15
53.0386 10027.8 1
53.9974 13613.8 2
55.0542 10230.4 1
57.0699 1732883.9 295
59.9997 286185.2 48
64.9787 13888.2 2
65.0385 24243.5 4
67.0543 10386.3 1
75.0229 14690.2 2
78.0103 123606.4 21
78.0464 6581.1 1
78.9943 146425.8 24
79.0543 27033.2 4
86.9996 25407.6 4
89.0384 13105 2
91.0542 152918.7 26
93.0335 10011.8 1
94.0051 5912.8 1
94.0413 7717 1
94.0651 33336.1 5
95.0492 39205.9 6
95.9764 2088893.2 356
96.9605 278137.7 47
98.9995 42894.4 7
103.0542 21262.2 3
104.0619 8855.9 1
105.0698 26254.6 4
107.0491 29220.7 4
108.0209 39414.9 6
108.057 15377.8 2
109.0284 8154.2 1
111.044 16532.8 2
112.0158 68193.1 11
112.9997 18429.8 3
113.0149 8027.6 1
115.0542 80371.2 13
116.062 68309.8 11
117.0698 128236.6 21
119.0856 75185.6 12
122.0601 45267.7 7
122.0724 8180.3 1
123.0442 22471.7 3
124.0078 6707.4 1
125.0152 50813.2 8
125.0595 11441.2 1
126.0314 5851919.5 999
126.9944 27996.3 4
128.0025 18339.7 3
128.0358 9939.9 1
128.062 12953.9 2
129.0101 72604.9 12
129.0698 19995.8 3
129.982 81703.3 13
130.0777 6273.5 1
130.9658 7444.9 1
131.0854 19554.2 3
133.0648 13564.3 2
137.096 19354 3
138.0103 66073.7 11
139.0058 133320.8 22
140.0471 162162.2 27
141.0099 25139.8 4
143.0258 41851.2 7
147.0805 16989.8 2
148.0756 9400.5 1
152.0387 13950.2 2
153.0096 8686.5 1
155.0257 30199.3 5
163.0989 15813.6 2
165.0905 6005.8 1
168.0208 15839.5 2
169.0414 32842.1 5
172.955 12574.2 2
172.9998 106901.5 18
174.971 14013.2 2
181.0412 6586.5 1
186.0314 15511 2
187.0153 11282.6 1
188.9742 10123.2 1
189.9582 202189.2 34
190.9658 40412.1 6
192.9814 13149.6 2
202.966 146282.6 24
203.9976 187277.2 31
204.9818 60829.8 10
210.0679 29546.4 5
211.0518 33772.3 5
215.0019 20978.7 3
222.0082 165135.9 28
222.9919 7020.4 1
230.0131 15370.1 2
230.9972 171114.5 29
236.0241 28041.7 4
260.0598 20883.2 3
261.0439 6627.7 1
//
