ACCESSION: MSBNK-LCSB-LU023704
RECORD_TITLE: Crufomate; LC-ESI-QFT; MS2; CE: 60; 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 9598
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9597
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 22462692.5
MS$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$SPLASH: splash10-004i-4920000000-70a5db30b56cdf847c67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 2 53.0022 -0.03
53.9974 C2NO+ 1 53.9974 0.1
57.0699 C4H9+ 2 57.0699 -0.13
59.9997 CH3NP+ 2 59.9998 -0.5
78.0103 CH5NOP+ 3 78.0103 -0.28
78.9943 CH4O2P+ 2 78.9943 -0.65
91.0542 C7H7+ 2 91.0542 -0.42
94.0651 C6H8N+ 1 94.0651 -0.15
95.0491 C6H7O+ 3 95.0491 -0.38
95.9764 CH4ClNP+ 3 95.9764 -0.29
96.9604 CH3ClOP+ 1 96.9605 -0.27
103.0542 C8H7+ 2 103.0542 -0.34
107.049 C7H7O+ 3 107.0491 -1.51
108.0208 C2H7NO2P+ 3 108.0209 -0.66
108.057 C7H8O+ 3 108.057 0.16
112.0158 CH7NO3P+ 3 112.0158 -0.35
115.0541 C9H7+ 2 115.0542 -0.89
116.0618 C9H8+ 2 116.0621 -1.96
117.0699 C9H9+ 2 117.0699 -0.02
119.0855 C9H11+ 2 119.0855 0.18
122.0601 C7H8NO+ 1 122.06 0.12
123.0442 C7H7O2+ 3 123.0441 0.88
125.0597 C7H9O2+ 3 125.0597 0.19
126.0314 C2H9NO3P+ 3 126.0315 -0.36
126.9943 C5H4O2P+ 3 126.9943 -0.56
128.0023 C6H5ClO+ 3 128.0023 -0.66
128.0356 ClH14O3P+ 2 128.0364 -5.82
129.0697 C10H9+ 3 129.0699 -1.1
129.9818 CH6ClNO2P+ 3 129.9819 -0.7
131.0855 C10H11+ 3 131.0855 -0.34
137.0962 C9H13O+ 3 137.0961 0.53
138.0101 C10H2O+ 4 138.01 0.87
139.0058 C9HNO+ 2 139.0053 3.98
139.0311 C4H11ClNP+ 3 139.0312 -0.49
140.047 C3H11NO3P+ 3 140.0471 -0.42
141.0099 C6H6O2P+ 3 141.01 -0.72
143.0258 C7H8ClO+ 3 143.0258 0.02
147.0804 C10H11O+ 5 147.0804 -0.58
152.0387 C9H9Cl+ 3 152.0387 0
153.0099 C7H6O2P+ 3 153.01 -0.46
155.0259 C8H8ClO+ 3 155.0258 0.31
163.0994 C10H13NO+ 2 163.0992 1.54
165.0909 C10H13O2+ 3 165.091 -0.72
169.0413 C8H10O2P+ 3 169.0413 0.12
172.9554 C6H3ClO2P+ 1 172.9554 0.22
172.9997 C7H6ClO3+ 2 173 -1.53
174.971 C6H5ClO2P+ 2 174.971 -0.1
178.1226 C11H16NO+ 1 178.1226 -0.4
183.0572 C10H12ClO+ 3 183.0571 0.71
186.0314 C7H9NO3P+ 3 186.0315 -0.03
187.0153 C8H8ClO3+ 2 187.0156 -2.07
189.958 C6H4ClO3P+ 2 189.9581 -0.34
190.9655 C6H5ClO3P+ 2 190.9659 -2.15
192.9816 C6H7ClO3P+ 3 192.9816 0.21
202.9659 C7H5ClO3P+ 2 202.9659 0.06
203.9976 C7H8ClNO2P+ 3 203.9976 -0.01
204.9816 C7H7ClO3P+ 2 204.9816 0.04
210.0673 C10H13NO2P+ 2 210.0678 -2.36
211.0517 C10H12O3P+ 3 211.0519 -0.85
215.0023 C9H9ClO2P+ 1 215.0023 -0.12
222.0081 C7H10ClNO3P+ 2 222.0081 -0.24
222.9919 C10H7ClNOP+ 1 222.9948 -13.03
230.0131 C9H10ClNO2P+ 2 230.0132 -0.49
230.9973 C9H9ClO3P+ 2 230.9972 0.09
236.0237 C8H12ClNO3P+ 2 236.0238 -0.3
245.0364 C10H13ClNO2P+ 1 245.0367 -1.25
260.0601 C11H16ClNO2P+ 1 260.0602 -0.18
261.0443 C11H15ClO3P+ 1 261.0442 0.39
278.0709 C11H18ClNO3P+ 1 278.0707 0.73
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
53.0022 87034.5 10
53.9974 15206.9 1
57.0699 2754072.8 342
59.9997 81476.6 10
78.0103 58525.3 7
78.9943 53709.4 6
91.0542 55167.5 6
94.0651 12959.8 1
95.0491 9684.5 1
95.9764 1630692.5 203
96.9604 125890.2 15
103.0542 12670.8 1
107.049 15919.2 1
108.0208 49335.3 6
108.057 8089.1 1
112.0158 33782.7 4
115.0541 11041.4 1
116.0618 26558.4 3
117.0699 35696.3 4
119.0855 61767.9 7
122.0601 52415 6
123.0442 20356.7 2
125.0597 10101.2 1
126.0314 8022832.5 999
126.9943 11755.5 1
128.0023 10950.8 1
128.0356 17479.5 2
129.0697 15087.1 1
129.9818 43010.6 5
131.0855 14276.8 1
137.0962 46398 5
138.0101 48428.9 6
139.0058 41686.6 5
139.0311 17093.9 2
140.047 205849.8 25
141.0099 10989.1 1
143.0258 47307.4 5
147.0804 37432.6 4
152.0387 16676.2 2
153.0099 9023.2 1
155.0259 23201.1 2
163.0994 19157.6 2
165.0909 20556.7 2
169.0413 17319.5 2
172.9554 8610.9 1
172.9997 75741.2 9
174.971 11077.8 1
178.1226 18919 2
183.0572 8183.9 1
186.0314 35617.8 4
187.0153 14627 1
189.958 78948.1 9
190.9655 9799.4 1
192.9816 10730.7 1
202.9659 21724.4 2
203.9976 469003.8 58
204.9816 152219.2 18
210.0673 36871.4 4
211.0517 34615.3 4
215.0023 13776.6 1
222.0081 957404.2 119
222.9919 64984.5 8
230.0131 33448.6 4
230.9973 234905.5 29
236.0237 614369.4 76
245.0364 12226.3 1
260.0601 224721.3 27
261.0443 59094.5 7
278.0709 12533 1
//
