ACCESSION: EA070413
RECORD_TITLE: Pinoxaden; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  57.0698 1 C4H9+ 57.0699 -1.17
  71.0603 1 C3H7N2+ 71.0604 -0.63
  85.0396 1 C3H5N2O+ 85.0396 -0.46
  91.0542 1 C7H7+ 91.0542 -0.4
  93.0699 1 C7H9+ 93.0699 -0.29
  101.0709 1 C4H9N2O+ 101.0709 0.01
  102.0786 1 C4H10N2O+ 102.0788 -1.12
  103.0541 1 C8H7+ 103.0542 -0.84
  105.0698 1 C8H9+ 105.0699 -0.35
  115.0542 1 C9H7+ 115.0542 0.2
  116.0619 1 C9H8+ 116.0621 -1.22
  117.0698 1 C9H9+ 117.0699 -0.4
  118.0651 1 C8H8N+ 118.0651 -0.39
  119.0855 1 C9H11+ 119.0855 -0.39
  128.062 1 C10H8+ 128.0621 -0.56
  129.0698 1 C10H9+ 129.0699 -0.52
  130.065 1 C9H8N+ 130.0651 -0.89
  130.0777 1 C10H10+ 130.0777 -0.24
  131.0729 1 C9H9N+ 131.073 -0.46
  131.0855 1 C10H11+ 131.0855 -0.43
  132.0568 1 C9H8O+ 132.057 -0.88
  132.0807 1 C9H10N+ 132.0808 -0.8
  132.0933 1 C10H12+ 132.0934 -0.17
  133.1011 1 C10H13+ 133.1012 -0.28
  141.0697 1 C11H9+ 141.0699 -1.11
  142.0652 1 C10H8N+ 142.0651 0.66
  142.0776 1 C11H10+ 142.0777 -0.93
  143.0727 1 C10H9N+ 143.073 -1.61
  143.0854 1 C11H11+ 143.0855 -0.82
  144.0807 1 C10H10N+ 144.0808 -0.32
  144.0933 1 C11H12+ 144.0934 -0.36
  145.0647 1 C10H9O+ 145.0648 -0.56
  145.0886 1 C10H11N+ 145.0886 -0.01
  145.1011 1 C11H13+ 145.1012 -0.18
  146.06 1 C9H8NO+ 146.06 -0.55
  146.0964 1 C10H12N+ 146.0964 -0.11
  147.0803 1 C10H11O+ 147.0804 -0.83
  147.1168 1 C11H15+ 147.1168 -0.18
  148.112 1 C10H14N+ 148.1121 -0.71
  155.0852 1 C12H11+ 155.0855 -2.3
  156.0807 1 C11H10N+ 156.0808 -0.42
  157.0886 1 C11H11N+ 157.0886 -0.07
  157.1012 1 C12H13+ 157.1012 0.21
  158.0598 1 C10H8NO+ 158.06 -1.27
  158.0726 1 C11H10O+ 158.0726 -0.17
  158.0964 1 C11H12N+ 158.0964 -0.1
  159.0679 1 C10H9NO+ 159.0679 0.16
  159.0804 1 C11H11O+ 159.0804 -0.39
  159.1043 1 C11H13N+ 159.1043 0.12
  159.1168 1 C12H15+ 159.1168 -0.23
  160.0755 1 C10H10NO+ 160.0757 -1.19
  160.0882 1 C11H12O+ 160.0883 -0.29
  160.112 1 C11H14N+ 160.1121 -0.41
  161.1074 1 C10H13N2+ 161.1073 0.53
  161.1323 1 C12H17+ 161.1325 -0.91
  170.0964 1 C12H12N+ 170.0964 -0.15
  171.104 1 C12H13N+ 171.1043 -1.35
  172.0631 1 C10H8N2O+ 172.0631 -0.08
  172.0756 1 C11H10NO+ 172.0757 -0.41
  172.1121 1 C12H14N+ 172.1121 0.02
  173.0836 1 C11H11NO+ 173.0835 0.32
  173.096 1 C12H13O+ 173.0961 -0.24
  173.1325 1 C13H17+ 173.1325 0.36
  174.0554 1 C10H8NO2+ 174.055 2.5
  174.0913 1 C11H12NO+ 174.0913 -0.12
  174.1277 1 C12H16N+ 174.1277 -0.38
  185.0708 1 C11H9N2O+ 185.0709 -0.64
  186.0548 1 C11H8NO2+ 186.055 -0.99
  186.0675 1 C12H10O2+ 186.0675 -0.22
  186.0914 1 C12H12NO+ 186.0913 0.21
  187.0751 1 C12H11O2+ 187.0754 -1.21
  187.1119 1 C13H15O+ 187.1117 0.85
  188.1068 1 C12H14NO+ 188.107 -0.8
  189.1384 1 C12H17N2+ 189.1386 -1.19
  198.0911 1 C13H12NO+ 198.0913 -1.42
  202.1228 1 C13H16NO+ 202.1226 0.89
  215.0812 1 C12H11N2O2+ 215.0815 -1.55
  216.0891 1 C12H12N2O2+ 216.0893 -1.06
  229.0969 1 C13H13N2O2+ 229.0972 -0.89
  244.1207 1 C14H16N2O2+ 244.1206 0.29
  271.144 1 C16H19N2O2+ 271.1441 -0.2
  289.1541 1 C16H21N2O3+ 289.1547 -2
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  57.0698 58985.7 595
  71.0603 16639.6 167
  85.0396 5366.4 54
  91.0542 21273.8 214
  93.0699 9960.7 100
  101.0709 7003.7 70
  102.0786 2654.5 26
  103.0541 6469.1 65
  105.0698 29452.5 297
  115.0542 7609 76
  116.0619 6953.8 70
  117.0698 25962.1 262
  118.0651 5610.6 56
  119.0855 26186.6 264
  128.062 7033.7 70
  129.0698 22336.9 225
  130.065 9137.2 92
  130.0777 15327 154
  131.0729 14503.4 146
  131.0855 98990.2 999
  132.0568 8029.3 81
  132.0807 3045.7 30
  132.0933 4413.9 44
  133.1011 24417.1 246
  141.0697 4632.3 46
  142.0652 4259.7 42
  142.0776 5115.4 51
  143.0727 3541.2 35
  143.0854 8014.8 80
  144.0807 9991.8 100
  144.0933 5274.7 53
  145.0647 18141.1 183
  145.0886 11252.7 113
  145.1011 10210.1 103
  146.06 16087.5 162
  146.0964 27001.5 272
  147.0803 6690.6 67
  147.1168 2812 28
  148.112 2044.3 20
  155.0852 1963 19
  156.0807 10204.3 102
  157.0886 6984.7 70
  157.1012 3603.5 36
  158.0598 1869.5 18
  158.0726 5610.7 56
  158.0964 9721.3 98
  159.0679 6939.4 70
  159.0804 21677.1 218
  159.1043 4837.1 48
  159.1168 17112.9 172
  160.0755 9109.2 91
  160.0882 16338.8 164
  160.112 4991.9 50
  161.1074 2124.2 21
  161.1323 2864.2 28
  170.0964 4224 42
  171.104 3122.9 31
  172.0631 3289.7 33
  172.0756 3970.5 40
  172.1121 3794.9 38
  173.0836 4847.4 48
  173.096 4192.8 42
  173.1325 2548.6 25
  174.0554 2174.8 21
  174.0913 24877.1 251
  174.1277 6325.1 63
  185.0708 9609.8 96
  186.0548 4213.2 42
  186.0675 3707.5 37
  186.0914 4191.6 42
  187.0751 8594.3 86
  187.1119 2576.8 26
  188.1068 7319 73
  189.1384 2805.6 28
  198.0911 6952.6 70
  202.1228 3748.9 37
  215.0812 2339.2 23
  216.0891 1690.2 17
  229.0969 7179.3 72
  244.1207 2151.1 21
  271.144 11066.1 111
  289.1541 2628.6 26
