ACCESSION: MSBNK-Eawag-EQ01131204
RECORD_TITLE: Spirotetramat BYI08330-monohydroxy; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11312

CH$NAME: Spirotetramat BYI08330-monohydroxy
CH$NAME: 1-Azaspiro(4.5)decan-2-one, 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-
CH$NAME: 3-(2,5-dimethylphenyl)-4-hydroxy-8-methoxy-1-azaspiro[4.5]decan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₅NO₃
CH$EXACT_MASS: 303.1834
CH$SMILES: CC1=CC(=C(C=C1)C)C2C(C3(CCC(CC3)OC)NC2=O)O
CH$IUPAC: InChI=1S/C18H25NO3/c1-11-4-5-12(2)14(10-11)15-16(20)18(19-17(15)21)8-6-13(22-3)7-9-18/h4-5,10,13,15-16,20H,6-9H2,1-3H3,(H,19,21)
CH$LINK: PUBCHEM CID:9879500
CH$LINK: INCHIKEY HPQGJNTUXNUIDL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8055177

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-331
AC$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 5.434 min

MS$FOCUSED_ION: BASE_PEAK 304.1905
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-00lr-3910000000-34b9b5536b1b1eb08545
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0544 C4H7+ 1 55.0542 3.4
  67.0542 C5H7+ 1 67.0542 -0.92
  79.0542 C6H7+ 1 79.0542 0.05
  81.0698 C6H9+ 1 81.0699 -0.33
  82.065 C5H8N+ 1 82.0651 -2.11
  91.0541 C7H7+ 1 91.0542 -1.21
  93.0699 C7H9+ 1 93.0699 0.08
  96.0809 C6H10N+ 1 96.0808 1.58
  98.0966 C6H12N+ 1 98.0964 1.9
  103.0545 C8H7+ 1 103.0542 2.37
  105.0698 C8H9+ 1 105.0699 -0.66
  107.0857 C8H11+ 1 107.0855 1.78
  108.0811 C7H10N+ 1 108.0808 3.45
  109.0649 C7H9O+ 1 109.0648 1.13
  117.0702 C9H9+ 1 117.0699 2.91
  119.0855 C9H11+ 1 119.0855 -0.11
  120.0808 C8H10N+ 1 120.0808 0.38
  129.0697 C10H9+ 1 129.0699 -1.31
  131.0855 C10H11+ 1 131.0855 -0.46
  134.0964 C9H12N+ 1 134.0964 -0.18
  142.078 C11H10+ 1 142.0777 1.93
  143.0855 C11H11+ 1 143.0855 0.1
  145.1011 C11H13+ 1 145.1012 -0.22
  147.0804 C10H11O+ 1 147.0804 -0.25
  148.0755 C9H10NO+ 1 148.0757 -1.05
  155.0854 C12H11+ 1 155.0855 -0.62
  157.1013 C12H13+ 1 157.1012 0.49
  162.0912 C10H12NO+ 1 162.0913 -0.78
  167.0857 C13H11+ 1 167.0855 0.82
  169.1012 C13H13+ 1 169.1012 -0.13
  170.1089 C13H14+ 1 170.109 -0.82
  172.1122 C12H14N+ 1 172.1121 0.49
  179.0856 C14H11+ 1 179.0855 0.6
  181.1011 C14H13+ 1 181.1012 -0.64
  183.1171 C14H15+ 1 183.1168 1.57
  184.1126 C13H14N+ 1 184.1121 2.92
  196.1252 C15H16+ 1 196.1247 2.59
  198.1285 C14H16N+ 1 198.1277 3.85
  200.1071 C13H14NO+ 1 200.107 0.3
  209.1324 C16H17+ 1 209.1325 -0.17
  211.1491 C16H19+ 1 211.1481 4.7
  221.1198 C16H15N+ 1 221.1199 -0.25
  226.1587 C16H20N+ 1 226.159 -1.48
  254.154 C17H20NO+ 1 254.1539 0.13
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  55.0544 548990.2 24
  67.0542 7315918 328
  79.0542 4422790.5 198
  81.0698 15368048 690
  82.065 299299 13
  91.0541 4615128.5 207
  93.0699 5544681 249
  96.0809 749434.7 33
  98.0966 1696310.2 76
  103.0545 617417.6 27
  105.0698 5040821.5 226
  107.0857 987120.7 44
  108.0811 669792.1 30
  109.0649 921115.2 41
  117.0702 1615721.5 72
  119.0855 18949806 851
  120.0808 790772.9 35
  129.0697 1064993 47
  131.0855 22230620 999
  134.0964 6422582.5 288
  142.078 469986.2 21
  143.0855 4857873 218
  145.1011 6760671.5 303
  147.0804 2504639.5 112
  148.0755 6636985 298
  155.0854 3699379.2 166
  157.1013 6266125.5 281
  162.0912 608984.6 27
  167.0857 1022068.9 45
  169.1012 14739875 662
  170.1089 1012940.3 45
  172.1122 1093837.1 49
  179.0856 863205.2 38
  181.1011 1666198.5 74
  183.1171 2853463 128
  184.1126 830111.1 37
  196.1252 3063000 137
  198.1285 1491175.1 67
  200.1071 4621398.5 207
  209.1324 3731771.2 167
  211.1491 5355009 240
  221.1198 444526.2 19
  226.1587 6950634 312
  254.154 4115089.8 184
//