ACCESSION: MSBNK-LCSB-LU023706
RECORD_TITLE: Crufomate; LC-ESI-QFT; MS2; CE: 90; 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 9553
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9552
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 21314498.78125
MS$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$SPLASH: splash10-004i-8900000000-71a447b5ee57a0c430dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 0.76
53.0386 C4H5+ 2 53.0386 0.25
53.9975 C2NO+ 1 53.9974 0.73
55.0179 C3H3O+ 2 55.0178 0.4
55.0542 C4H7+ 2 55.0542 0.25
57.0699 C4H9+ 2 57.0699 0.21
59.9998 CH3NP+ 2 59.9998 -0.06
64.9786 H2O2P+ 2 64.9787 -1
65.0385 C5H5+ 2 65.0386 -1.12
67.0542 C5H7+ 2 67.0542 -0.76
67.9894 C3O2+ 2 67.9893 1.12
68.9971 C3HO2+ 2 68.9971 0.51
75.0229 C6H3+ 2 75.0229 -0.25
77.0385 C6H5+ 2 77.0386 -0.78
78.0103 CH5NOP+ 3 78.0103 -0.08
78.0465 C6H6+ 2 78.0464 0.95
78.9943 CH4O2P+ 2 78.9943 -0.26
79.0542 C6H7+ 2 79.0542 0.11
86.9996 C4H4Cl+ 3 86.9996 -0.36
89.0386 C7H5+ 2 89.0386 0.12
91.0542 C7H7+ 2 91.0542 0.16
93.0101 C3H6ClO+ 2 93.0102 -0.94
93.0334 C6H5O+ 3 93.0335 -0.52
93.07 C7H9+ 2 93.0699 0.86
94.0414 C6H6O+ 3 94.0413 0.64
94.0651 C6H8N+ 1 94.0651 -0.07
95.0492 C6H7O+ 3 95.0491 0.26
95.9764 CH4ClNP+ 3 95.9764 0.03
96.9605 CH3ClOP+ 1 96.9605 0.35
98.9996 C5H4Cl+ 3 98.9996 -0.51
103.0542 C8H7+ 2 103.0542 0.03
104.0619 C8H8+ 2 104.0621 -1.03
105.0699 C8H9+ 2 105.0699 0.4
107.049 C7H7O+ 3 107.0491 -1.23
108.0208 C2H7NO2P+ 3 108.0209 -0.66
108.0569 C7H8O+ 3 108.057 -0.9
109.0284 C6H5O2+ 3 109.0284 -0.07
109.0649 C7H9O+ 3 109.0648 0.9
110.9998 C2H7ClNP+ 3 110.9999 -0.99
111.044 C6H7O2+ 3 111.0441 -0.55
112.0074 C6H5Cl+ 3 112.0074 -0.62
112.0158 CH7NO3P+ 3 112.0158 0.2
112.9998 C2H6ClO3+ 1 113 -1.35
113.0151 C5H6OP+ 3 113.0151 -0.23
115.0542 C9H7+ 2 115.0542 0.04
116.0621 C9H8+ 2 116.0621 0.01
117.0698 C9H9+ 2 117.0699 -0.28
119.0856 C9H11+ 2 119.0855 0.5
121.0645 C8H9O+ 3 121.0648 -2.15
122.0599 C7H8NO+ 1 122.06 -1.01
122.0726 C8H10O+ 3 122.0726 -0.09
123.0441 C7H7O2+ 3 123.0441 0.13
124.0077 C3H8ClNP+ 3 124.0077 -0.29
125.0153 C7H6Cl+ 3 125.0153 0.76
125.0593 C7H9O2+ 3 125.0597 -3.53
126.0315 C2H9NO3P+ 3 126.0315 0.06
126.9944 C5H4O2P+ 3 126.9943 0.4
128.0023 C6H5ClO+ 3 128.0023 -0.18
128.0357 ClH14O3P+ 2 128.0364 -5.46
128.062 C10H8+ 3 128.0621 -0.66
129.0101 C6H6ClO+ 3 129.0102 -0.39
129.0699 C10H9+ 3 129.0699 -0.16
129.9819 CH6ClNO2P+ 3 129.9819 0.12
130.0778 C10H10+ 2 130.0777 0.92
130.9661 CH5ClO3P+ 1 130.9659 1.47
133.0648 C9H9O+ 3 133.0648 0
137.096 C9H13O+ 3 137.0961 -0.47
138.0103 C6H5NOP+ 3 138.0103 0.16
139.0058 C9HNO+ 2 139.0053 3.54
140.0472 C3H11NO3P+ 3 140.0471 0.45
143.026 C7H8ClO+ 3 143.0258 1.08
147.0803 C10H11O+ 5 147.0804 -0.89
148.0757 C9H10NO+ 3 148.0757 -0.23
152.0387 C9H9Cl+ 3 152.0387 -0.2
155.0259 C8H8ClO+ 3 155.0258 0.31
162.0913 C10H12NO+ 3 162.0913 -0.54
163.0994 C10H13NO+ 1 163.0992 1.64
169.0412 C8H10O2P+ 3 169.0413 -0.51
172.9551 C6H3ClO2P+ 1 172.9554 -1.55
172.9998 C7H6ClO3+ 2 173 -1
174.9711 C6H5ClO2P+ 2 174.971 0.68
186.9713 C7H5ClO2P+ 1 186.971 1.26
187.0156 C8H8ClO3+ 4 187.0156 -0.52
188.974 C6H5ClNO2P+ 4 188.9741 -0.47
189.9581 C6H4ClO3P+ 2 189.9581 0.06
190.9659 C6H5ClO3P+ 3 190.9659 -0.39
202.966 C7H5ClO3P+ 2 202.9659 0.14
203.9979 C7H8ClNO2P+ 3 203.9976 1.78
204.9812 C7H7ClO3P+ 2 204.9816 -1.67
208.976 C12H2O2P+ 1 208.9787 -12.94
210.0679 C10H13NO2P+ 2 210.0678 0.18
211.0518 C10H12O3P+ 3 211.0519 -0.49
215.0023 C9H9ClO2P+ 1 215.0023 -0.19
222.0083 C7H10ClNO3P+ 2 222.0081 0.93
222.9929 C10H7ClNOP+ 1 222.9948 -8.78
230.0135 C9H10ClNO2P+ 2 230.0132 1.3
230.9974 C9H9ClO3P+ 2 230.9972 0.69
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
53.0022 100079.9 31
53.0386 18046.9 5
53.9975 16726.1 5
55.0179 10422.6 3
55.0542 8541.4 2
57.0699 893509.5 279
59.9998 551917.1 172
64.9786 28350 8
65.0385 54988.1 17
67.0542 11885.3 3
67.9894 3534.1 1
68.9971 4227 1
75.0229 71551.4 22
77.0385 3867.7 1
78.0103 144288.5 45
78.0465 7268.4 2
78.9943 203104.3 63
79.0542 59192.9 18
86.9996 32153.5 10
89.0386 60330.5 18
91.0542 287547.7 90
93.0101 14990.5 4
93.0334 8395.2 2
93.07 7658.2 2
94.0414 11077.2 3
94.0651 41817.6 13
95.0492 64672.9 20
95.9764 1532667.6 480
96.9605 290635.5 91
98.9996 93656.5 29
103.0542 45808.8 14
104.0619 16347.7 5
105.0699 43578.1 13
107.049 46485.4 14
108.0208 23821.1 7
108.0569 29582 9
109.0284 12389.1 3
109.0649 7681.8 2
110.9998 26658.2 8
111.044 16714.2 5
112.0074 7991.3 2
112.0158 103255.7 32
112.9998 30481.8 9
113.0151 8457.3 2
115.0542 190005.1 59
116.0621 74705.7 23
117.0698 174939.5 54
119.0856 37896.3 11
121.0645 7593.9 2
122.0599 15675.1 4
122.0726 8654.4 2
123.0441 9800.8 3
124.0077 9175.4 2
125.0153 59363.5 18
125.0593 4450.2 1
126.0315 3189574.5 999
126.9944 18213.7 5
128.0023 20007.5 6
128.0357 4785.4 1
128.062 25264.9 7
129.0101 95738.7 29
129.0699 17245.5 5
129.9819 73776.1 23
130.0778 3985.4 1
130.9661 9212.6 2
133.0648 25010.2 7
137.096 3328 1
138.0103 47170.5 14
139.0058 163256 51
140.0472 80715.3 25
143.026 21049.3 6
147.0803 7685.8 2
148.0757 14441.3 4
152.0387 6022.5 1
155.0259 20450.2 6
162.0913 5844 1
163.0994 4734.7 1
169.0412 16269.8 5
172.9551 11452.7 3
172.9998 60678.5 19
174.9711 5053.3 1
186.9713 7969.4 2
187.0156 4080.8 1
188.974 7862.8 2
189.9581 162780 50
190.9659 41011.8 12
202.966 248455.2 77
203.9979 17794.7 5
204.9812 8939.3 2
208.976 4245.8 1
210.0679 11725 3
211.0518 10705.7 3
215.0023 9597.9 3
222.0083 7905.2 2
222.9929 3643.8 1
230.0135 5689.1 1
230.9974 52089.9 16
//
