ACCESSION: EA070411
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 704
CH$NAME: Pinoxaden
CH$NAME: 8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo(1,2-d)(1,4,5)oxadiazepin-9-yl 2,2-dimethylpropanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C23H32N2O4
CH$EXACT_MASS: 400.2368
CH$SMILES: CC(C)(C)C(=O)O/C2=C(/C(=O)N1CCOCCN12)c3c(CC)cc(C)cc3CC
CH$IUPAC: InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
CH$LINK: CAS 243973-20-8
CH$LINK: PUBCHEM CID:210326
CH$LINK: INCHIKEY MGOHCFMYLBAPRN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 182281
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 401.2442
MS$FOCUSED_ION: PRECURSOR_M/Z 401.2435
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0699 1 C4H9+ 57.0699 -0.47
  71.0603 1 C3H7N2+ 71.0604 -0.91
  101.0709 1 C4H9N2O+ 101.0709 0.11
  102.0788 1 C4H10N2O+ 102.0788 0.45
  105.0699 1 C8H9+ 105.0699 0.22
  119.0855 1 C9H11+ 119.0855 -0.14
  130.0647 1 C9H8N+ 130.0651 -3.04
  131.0856 1 C10H11+ 131.0855 0.48
  133.1012 1 C10H13+ 133.1012 0.25
  143.0853 1 C11H11+ 143.0855 -1.65
  145.0883 1 C10H11N+ 145.0886 -2.28
  146.0967 1 C10H12N+ 146.0964 1.6
  147.081 1 C10H11O+ 147.0804 3.87
  147.117 1 C11H15+ 147.1168 1.24
  156.081 1 C11H10N+ 156.0808 1.56
  157.1012 1 C12H13+ 157.1012 0.47
  158.0726 1 C11H10O+ 158.0726 0.15
  159.0805 1 C11H11O+ 159.0804 0.31
  159.1169 1 C12H15+ 159.1168 0.33
  160.0757 1 C10H10NO+ 160.0757 0.37
  160.0885 1 C11H12O+ 160.0883 1.65
  160.1118 1 C11H14N+ 160.1121 -1.66
  160.1247 1 C12H16+ 160.1247 0.18
  161.0957 1 C11H13O+ 161.0961 -2.55
  161.1326 1 C12H17+ 161.1325 0.45
  169.1009 1 C13H13+ 169.1012 -1.58
  171.0765 1 C7H11N2O3+ 171.0764 0.71
  172.1124 1 C12H14N+ 172.1121 2.12
  173.0836 1 C11H11NO+ 173.0835 0.26
  174.0914 1 C11H12NO+ 174.0913 0.06
  174.1278 1 C12H16N+ 174.1277 0.6
  175.1114 1 C12H15O+ 175.1117 -2.01
  183.0764 1 C8H11N2O3+ 183.0764 0.06
  187.0754 1 C12H11O2+ 187.0754 0.02
  187.112 1 C13H15O+ 187.1117 1.17
  188.1072 1 C12H14NO+ 188.107 1.11
  189.1387 1 C12H17N2+ 189.1386 0.56
  200.1431 1 C14H18N+ 200.1434 -1.13
  202.1227 1 C13H16NO+ 202.1226 0.1
  215.1062 1 C14H15O2+ 215.1067 -1.89
  216.0891 1 C12H12N2O2+ 216.0893 -0.87
  217.1336 1 C13H17N2O+ 217.1335 0.37
  217.1698 1 C14H21N2+ 217.1699 -0.53
  229.0971 1 C13H13N2O2+ 229.0972 -0.41
  230.1053 1 C13H14N2O2+ 230.105 1.52
  233.1649 1 C14H21N2O+ 233.1648 0.34
  244.1206 1 C14H16N2O2+ 244.1206 -0.24
  244.1445 1 C14H18N3O+ 244.1444 0.42
  261.1237 1 C14H17N2O3+ 261.1234 1.38
  261.1963 1 C16H25N2O+ 261.1961 0.77
  271.144 1 C16H19N2O2+ 271.1441 -0.57
  273.123 1 C15H17N2O3+ 273.1234 -1.42
  273.1608 1 C16H21N2O2+ 273.1598 3.72
  285.1593 1 C17H21N2O2+ 285.1598 -1.73
  288.1468 1 C16H20N2O3+ 288.1468 -0.01
  289.1545 1 C16H21N2O3+ 289.1547 -0.48
  317.1859 1 C18H25N2O3+ 317.186 -0.38
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  57.0699 109018.1 179
  71.0603 15946.3 26
  101.0709 38361.9 63
  102.0788 9275.4 15
  105.0699 6610.6 10
  119.0855 6952.4 11
  130.0647 2745.4 4
  131.0856 23961.7 39
  133.1012 24006.1 39
  143.0853 2800.5 4
  145.0883 5073.4 8
  146.0967 7581.2 12
  147.081 3438.4 5
  147.117 11146.9 18
  156.081 4080.5 6
  157.1012 3317.6 5
  158.0726 3875.6 6
  159.0805 11079 18
  159.1169 38722.1 63
  160.0757 3509.7 5
  160.0885 10836.4 17
  160.1118 2794.4 4
  160.1247 4151.3 6
  161.0957 3739.2 6
  161.1326 19868.1 32
  169.1009 5856.1 9
  171.0765 5523.9 9
  172.1124 8499.1 14
  173.0836 4239.2 6
  174.0914 49693.6 82
  174.1278 19881.9 32
  175.1114 6093.7 10
  183.0764 5403.7 8
  187.0754 5755.7 9
  187.112 14895.9 24
  188.1072 12016 19
  189.1387 17665.9 29
  200.1431 6248.9 10
  202.1227 28237.2 46
  215.1062 9696.5 16
  216.0891 9157.5 15
  217.1336 5317.3 8
  217.1698 11695.9 19
  229.0971 12775 21
  230.1053 4551.4 7
  233.1649 17312.1 28
  244.1206 42641.7 70
  244.1445 5152.6 8
  261.1237 10563.5 17
  261.1963 12840.8 21
  271.144 22702.2 37
  273.123 5236.7 8
  273.1608 7658.8 12
  285.1593 6213.3 10
  288.1468 59167.4 97
  289.1545 224304.1 370
  317.1859 605276.1 999
