ACCESSION: MSBNK-LCSB-LU023702
RECORD_TITLE: Crufomate; LC-ESI-QFT; MS2; CE: 30; 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 9590
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9588
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 20974442
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$SPLASH: splash10-000f-0090000000-503453ce42b545361099
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 2 57.0699 0.14
  108.0214 C3H7ClNO+ 3 108.0211 2.87
  126.0315 C2H9NO3P+ 3 126.0315 0.12
  128.0031 C2H8ClNOP+ 3 128.0027 3.23
  140.0472 C3H11NO3P+ 3 140.0471 0.45
  203.9975 C7H8ClNO2P+ 3 203.9976 -0.54
  222.0081 C7H10ClNO3P+ 2 222.0081 0.04
  235.0544 C9H15ClNO2P+ 2 235.0523 8.86
  236.0238 C8H12ClNO3P+ 2 236.0238 -0.04
  260.0603 C11H16ClNO2P+ 1 260.0602 0.41
  261.0447 C11H15ClO3P+ 1 261.0442 2.15
  278.0707 C11H18ClNO3P+ 1 278.0707 -0.04
  292.0863 C12H20ClNO3P+ 1 292.0864 -0.24
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.0699 1483021.8 163
  108.0214 41630.3 4
  126.0315 1602900.8 176
  128.0031 16290.5 1
  140.0472 35360.5 3
  203.9975 18061.2 1
  222.0081 192121.7 21
  235.0544 9239.4 1
  236.0238 8802031 968
  260.0603 132306.8 14
  261.0447 37024.1 4
  278.0707 347585.8 38
  292.0863 9082016 999
//