ACCESSION: MSBNK-LCSB-LU023703
RECORD_TITLE: Crufomate; 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 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 9618
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9616
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 25407837
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$SPLASH: splash10-004r-3790000000-946fac68cff28773eb8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 2 53.0022 0.62
  57.0699 C4H9+ 2 57.0699 -0.06
  59.9998 CH3NP+ 2 59.9998 0.2
  78.0103 CH5NOP+ 3 78.0103 -0.08
  78.9944 CH4O2P+ 2 78.9943 0.9
  91.0542 C7H7+ 2 91.0542 -0.67
  95.9764 CH4ClNP+ 3 95.9764 -0.21
  96.9604 CH3ClOP+ 1 96.9605 -0.59
  110.9999 C2H7ClNP+ 3 110.9999 0.04
  112.0157 CH7NO3P+ 3 112.0158 -0.82
  122.06 C7H8NO+ 1 122.06 -0.26
  126.0314 C2H9NO3P+ 3 126.0315 -0.12
  128.0029 C2H8ClNOP+ 3 128.0027 1.68
  128.0357 ClH14O3P+ 2 128.0364 -5.1
  137.0961 C9H13O+ 3 137.0961 0.09
  138.01 C10H2O+ 4 138.01 -0.35
  140.0471 C3H11NO3P+ 3 140.0471 0.12
  147.0805 C10H11O+ 4 147.0804 0.46
  155.0257 C7H8O2P+ 3 155.0256 0.47
  165.091 C10H13O2+ 3 165.091 0.12
  168.0208 C7H7NO2P+ 3 168.0209 -0.42
  172.9997 C7H6ClO3+ 2 173 -1.53
  178.1225 C11H16NO+ 1 178.1226 -1
  183.0572 C10H12ClO+ 3 183.0571 0.46
  189.9583 C6H4ClO3P+ 2 189.9581 1.03
  203.9976 C7H8ClNO2P+ 3 203.9976 -0.01
  204.9817 C7H7ClO3P+ 2 204.9816 0.71
  211.0516 C10H12O3P+ 3 211.0519 -1.36
  222.0081 C7H10ClNO3P+ 2 222.0081 0.04
  222.9922 C10H7ClNOP+ 1 222.9948 -11.59
  229.0184 C10H11ClO2P+ 1 229.018 2.07
  230.0132 C9H10ClNO2P+ 2 230.0132 -0.09
  230.9972 C9H9ClO3P+ 2 230.9972 -0.17
  236.0237 C8H12ClNO3P+ 2 236.0238 -0.17
  245.0366 C10H13ClNO2P+ 1 245.0367 -0.25
  260.0602 C11H16ClNO2P+ 1 260.0602 -0.06
  261.0442 C11H15ClO3P+ 1 261.0442 0.04
  278.0707 C11H18ClNO3P+ 1 278.0707 -0.15
  292.0863 C12H20ClNO3P+ 1 292.0864 -0.24
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  53.0022 53351.2 7
  57.0699 3441957 488
  59.9998 12717.9 1
  78.0103 12022.2 1
  78.9944 13215.2 1
  91.0542 12883.5 1
  95.9764 319312.4 45
  96.9604 10526.8 1
  110.9999 9771.8 1
  112.0157 13646.8 1
  122.06 18751 2
  126.0314 7033197 999
  128.0029 12301 1
  128.0357 15109.7 2
  137.0961 14443.7 2
  138.01 8081.1 1
  140.0471 163908.1 23
  147.0805 17605.2 2
  155.0257 8276.5 1
  165.091 20691.3 2
  168.0208 11167.5 1
  172.9997 17789.2 2
  178.1225 19183.8 2
  183.0572 14710.9 2
  189.9583 9436.2 1
  203.9976 247141.9 35
  204.9817 74684.2 10
  211.0516 15765.6 2
  222.0081 1405584.1 199
  222.9922 122675.4 17
  229.0184 7398.4 1
  230.0132 12745.7 1
  230.9972 76297.9 10
  236.0237 5579474.5 792
  245.0366 19608.5 2
  260.0602 674871.2 95
  261.0442 155193.3 22
  278.0707 215367.7 30
  292.0863 563246.1 80
//