ACCESSION: MSBNK-HBM4EU-HB002902
RECORD_TITLE: Pendimethalin-OH (TENTATIVE); LC-ESI-QFT; MS2; CE: 42%; R=70000; [M+H]+
DATE: 2021.02.23
AUTHORS: Carolin Huber, Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2021 Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
PUBLICATION: Huber C, Mueller E, Schulze T, Brack W, Krauss M, Improving the Screening Analysis of Pesticide Metabolites in Human Biomonitoring by Combining High-Throughput In Vitro Incubation and Automated LC–HRMS Data Processing, Analytical Chemistry, https://doi.org/10.1021/acs.analchem.1c00972
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: COMMENT: CONFIDENCE: Tentative structure, with evidences on substitutes (Level 3b)
COMMENT: COMMENT: generated by human liver S9 incubation
COMMENT: Pendimethalin_OH_42eV.txt

CH$NAME: Pendimethalin-OH
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C₁₃H₁₉N₃O₅
CH$EXACT_MASS: 297.1315
CH$SMILES: C(*)C(*)C(CC)NC1=C(C(*)=C(C(=C1[N+](=O)[O-])C(*))C(*))[N+](=O)[O-] *=[OH (n=1) & H (n=4)]
CH$IUPAC: N/A

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 42% (nominal) with stepped collision energies 30% and 55%
AC$MASS_SPECTROMETRY: RESOLUTION 70000
AC$CHROMATOGRAPHY: COLUMN_NAME Phenomenex Synergi Polar-RP 2.5 um 100 mm x 3 mm with pre-column
AC$CHROMATOGRAPHY: FLOW_GRADIENT 5/0/0 at 0 min, 5/0/0 at 2 min, 5/95/0at 8 min, 5/80/15 at 12 min, 5/25/70 at 19 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.91 min
AC$CHROMATOGRAPHY: SOLVENT A water with 1mM ammoniumfloride
AC$CHROMATOGRAPHY: SOLVENT B methanol
AC$CHROMATOGRAPHY: SOLVENT C acetonitrile

MS$FOCUSED_ION: PRECURSOR_M/Z 298.1393
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Peaks removed that cannot be explained by GenForm and Molecular Formula (5 ppm)
MS$DATA_PROCESSING: WHOLE mzR

PK$SPLASH: splash10-05qa-9820000000-9146ea4ecb722bdb1f81
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
  53.0389 26305.8 22
  55.0181 46833 40
  55.0546 327665.9 280
  57.0338 41034.3 35
  57.0702 198455.1 169
  67.0544 639341.5 546
  69.0336 327626.1 280
  69.07 602405.4 514
  71.0493 135213.2 115
  71.0856 353158.8 302
  78.0338 24131.3 21
  79.0543 258588.9 221
  80.0496 26418.3 23
  81.0336 35932.1 31
  81.07 1038104.8 887
  83.0492 219220.7 187
  83.0855 346197.1 296
  85.0284 114564.5 98
  85.0649 110990.6 95
  85.1013 126032.4 108
  87.044 43272.1 37
  90.0338 38516.9 33
  91.0418 55448.7 47
  91.0542 176529.1 151
  93.07 318350.6 272
  95.0492 24584.2 21
  95.0856 986330.6 842
  97.0648 114106.3 97
  97.1013 252578.3 216
  99.0804 170626.1 146
  103.0389 32006.8 27
  104.0495 156098.1 133
  105.045 61065.4 52
  105.07 226595.3 194
  107.0856 572037.9 489
  109.1013 473434.4 404
  111.0443 87126.3 74
  111.0806 54377.8 46
  111.1167 73417.6 63
  113.0961 71522.5 61
  116.0368 34587 30
  117.045 47984.4 41
  117.0698 39954.8 34
  118.0525 81945.5 70
  119.0856 145170.7 124
  120.0885 25738.5 22
  121.0653 25254.9 22
  121.1012 303323 259
  123.0804 62627.1 53
  123.117 209361.4 179
  125.0961 111151.8 95
  125.1323 24411.8 21
  129.0545 173367 148
  129.0698 41559.4 35
  131.0856 97986.3 84
  133.0647 399378.6 341
  133.1015 162440.9 139
  134.0471 60882.1 52
  134.0688 32640.6 28
  135.0553 156996.5 134
  135.0805 357097.6 305
  135.1168 199918.6 171
  137.096 55329.3 47
  137.1324 111161.9 95
  141.1271 47311.4 40
  143.085 28155.6 24
  145.0399 96966.6 83
  145.1013 79199.4 68
  147.0555 30512.1 26
  147.1168 177607.7 152
  148.1203 30952.1 26
  149.0964 41905.2 36
  149.1323 88758.9 76
  151.0756 28899.8 25
  151.1111 60118.5 51
  153.1275 31346.5 27
  155.1425 30789.9 26
  159.1172 33585.4 29
  161.1327 103032.2 88
  163.0504 63186.6 54
  163.1115 40907.2 35
  163.1481 81417.2 70
  164.0454 58160.7 50
  165.0533 52279.2 45
  165.1271 55835.3 48
  167.1426 50345.1 43
  169.1011 28904.8 25
  171.1167 55102.2 47
  173.1325 65866.7 56
  174.0302 64257.4 55
  175.1484 32682.6 28
  177.1276 28124.5 24
  179.1433 26575.1 23
  183.139 34717.4 30
  187.1468 26845.8 23
  192.0403 327270.5 279
  194.0563 57121.9 49
  195.0616 24590.9 21
  210.0513 303486.8 259
  211.0583 113615.7 97
  212.0666 188010.9 161
  215.1428 32648.9 28
  228.0615 1169826 999
//