ACCESSION: MSBNK-MSSJ-MSJ02216
RECORD_TITLE: Tralkoxydim; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 V
DATE: 2022.03.14
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.

CH$NAME: Tralkoxydim
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₀H₂₇NO₃
CH$EXACT_MASS: 329.19909
CH$SMILES: CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
CH$IUPAC: InChI=1S/C20H27NO3/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5/h8-9,15,22H,6-7,10-11H2,1-5H3
CH$LINK: CAS 87820-88-0
CH$LINK: CHEMSPIDER 17215911
CH$LINK: INCHIKEY DQFPEYARZIQXRM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135474890

AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.25, 11.54 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 330.20637
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-9300000000-3961dc5933de1c657cf3
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  30.0341 128 [H3NO-3H]+ 29.997442 0.037(1220.56) ON True
  39.0234 140 [C2H4O-5H]+ 38.986541 0.037(944.54) OC=C True
  41.039 116 [C2H4O-3H]+ 41.002191 0.037(896.93) O=CC True
  42.034 130 [CH3NO-3H]+ 41.997442 0.037(869.73) ON=C True
  43.0181 229 [C2H4O-H]+ 43.017841 0(6.02) O=CC True
  53.0389 67 [C3H6O-5H]+ 53.002193 0.037(692.09) OC(=C)C True
  56.0498 178 [C2H5NO-3H]+ 56.01309 0.037(654.96) N(OC)=C True
  65.0392 76 [C4H8O-7H]+ 65.002194 0.037(568.98) OC=CCC True
  67.0185 186 [C3H4O2-5H]+ 66.98146 0.037(552.69) O=CC=CO True
  67.0425 69 [C3H4O2-5H]+ 66.98146 0.061(910.47) O=CC=CO True
  68.0502 447 [C3H7NO-5H]+ 68.013091 0.037(545.32) N(OC)=CC True
  72.0449 834 [C3H7NO-H]+ 72.044391 0.001(7.06) N(OCC)=C True
  77.0387 160 [C5H8O-7H]+ 77.002194 0.037(473.86) O=C(C=CC)C True
  79.0548 84 [C5H8O-5H]+ 79.017844 0.037(467.47) O=C(C=CC)C True
  82.0656 193 [C3H5NO2-5H]+ 81.992354 0.073(892.52) ON=CC=CO True
  91.055 211 [C7H8-H]+ 91.054226 0.001(8.51) C=1C=CC(=CC1)C True
  94.0663 172 [C4H7NO2-7H]+ 93.992352 0.074(786.12) OC=CC=NOC True
  96.0449 999 [C4H7NO2-5H]+ 96.008002 0.037(384.17) OC=CC=NOC True
  98.0607 920 [C4H7NO2-3H]+ 98.023652 0.037(377.8) OC=CC=NOC True
  103.0554 81 [C8H10-3H]+ 103.054223 0.001(11.42) C=1C=C(C=C(C1)C)C True
  105.0708 470 [C8H10-H]+ 105.069873 0.001(8.82) C=1C=C(C=C(C1)C)C True
  110.0611 122 [C5H9NO2-5H]+ 110.023658 0.037(340.19) OC=CC=NOCC True
  115.055 165 [C6H10O2+H]+ 115.075354 0.02(176.9) O=CC(=CO)CCC True
  117.0709 113 [C9H12-3H]+ 117.069879 0.001(8.72) C=1C=C(C(=CC1C)C)C True
  128.0631 151 [C6H11NO2-H]+ 128.070606 0.008(58.61) OC=CC(=NOC)CC True
  129.0704 186 [C7H12O2+H]+ 129.091001 0.021(159.61) O=C(C(=CO)CCC)C True
  133.1018 236 [C10H14-H]+ 133.101169 0.001(4.74) C=1C(=CC(=C(C1C)C)C)C True
  135.0443 100 [C10H14+H]+ 135.116819 0.073(537) C=1C(=CC(=C(C1C)C)C)C True
  143.0858 107 [C7H13NO2]+ 143.094086 0.008(57.91) OC=CC(=NOCC)CC False
  165.0701 99 [C8H13NO3-6H]+ 165.04204 0.028(169.99) O=C(C(=CO)C(=NOC)CC)C False
  167.0865 78 [C8H13NO3-4H]+ 167.05769 0.029(172.43) O=CC(=CO)C(=NOCC)CC False
  192.0936 142 [C11H17NO2-3H]+ 192.101907 0.008(43.25) O=C1C(=CCCC1)C(=NOCC)CC True
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  30.0341 12.7657 128
  39.0234 14.0092 140
  41.039 11.6086 116
  42.034 12.9823 130
  43.0181 22.9465 229
  44.0497 19.4657 194
  53.0389 6.6683 67
  56.0498 17.8553 178
  65.0392 7.5969 76
  67.0185 18.6374 186
  67.0425 6.8848 69
  68.0502 44.7857 447
  72.0449 83.4922 834
  77.0387 16.027 160
  79.0548 8.3755 84
  82.0656 19.3211 193
  91.055 21.111 211
  94.0663 17.203 172
  96.0449 100 999
  98.0607 92.1379 920
  103.0554 8.1272 81
  105.0708 47.0704 470
  110.0611 12.221 122
  111.0683 7.553 75
  115.055 16.5164 165
  117.0709 11.3334 113
  128.0631 15.1356 151
  129.0704 18.6209 186
  130.0783 15.3637 153
  133.1018 23.6713 236
  135.0443 10.0554 100
  143.0858 10.6659 107
  165.0701 9.9471 99
  167.0865 7.8387 78
  192.0936 14.2518 142
//