ACCESSION: MSBNK-Eawag-EQ01131205
RECORD_TITLE: Spirotetramat BYI08330-monohydroxy; LC-ESI-QFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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$SPLASH: splash10-0159-3900000000-596e5da45c82634c8c58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0543 C4H7+ 1 55.0542 1.74
  67.0542 C5H7+ 1 67.0542 -0.01
  77.0386 C6H5+ 1 77.0386 0.25
  79.0542 C6H7+ 1 79.0542 -0.53
  80.0496 C5H6N+ 1 80.0495 1.85
  81.0699 C6H9+ 1 81.0699 -0.24
  91.0542 C7H7+ 1 91.0542 -0.12
  93.0699 C7H9+ 1 93.0699 0.65
  96.0808 C6H10N+ 1 96.0808 0.23
  98.0963 C6H12N+ 1 98.0964 -1.05
  103.0543 C8H7+ 1 103.0542 0.96
  105.0698 C8H9+ 1 105.0699 -0.73
  107.0854 C8H11+ 1 107.0855 -1.64
  108.081 C7H10N+ 1 108.0808 2.32
  116.0618 C9H8+ 1 116.0621 -2.09
  117.0699 C9H9+ 1 117.0699 -0.09
  119.0855 C9H11+ 1 119.0855 0.02
  120.081 C8H10N+ 1 120.0808 1.53
  128.0625 C10H8+ 1 128.0621 3.32
  129.0694 C10H9+ 1 129.0699 -3.32
  130.0652 C9H8N+ 1 130.0651 0.84
  130.0775 C10H10+ 1 130.0777 -1.17
  131.0855 C10H11+ 1 131.0855 -0.46
  133.1013 C10H13+ 1 133.1012 0.82
  134.0966 C9H12N+ 1 134.0964 1.41
  141.0702 C11H9+ 1 141.0699 2.38
  142.0777 C11H10+ 1 142.0777 -0.11
  143.0856 C11H11+ 1 143.0855 0.31
  145.101 C11H13+ 1 145.1012 -0.95
  147.0806 C10H11O+ 1 147.0804 0.79
  148.0756 C9H10NO+ 1 148.0757 -0.53
  153.0702 C12H9+ 1 153.0699 1.84
  154.0775 C12H10+ 1 154.0777 -1.13
  155.0853 C12H11+ 1 155.0855 -1.4
  157.1015 C12H13+ 1 157.1012 1.75
  165.0694 C13H9+ 1 165.0699 -2.73
  167.0856 C13H11+ 1 167.0855 0.46
  169.1011 C13H13+ 1 169.1012 -0.49
  170.1089 C13H14+ 1 170.109 -0.82
  172.1119 C12H14N+ 1 172.1121 -0.93
  179.0855 C14H11+ 1 179.0855 -0.34
  181.1012 C14H13+ 1 181.1012 -0.13
  183.117 C14H15+ 1 183.1168 0.74
  196.1245 C15H16+ 1 196.1247 -0.67
  200.1067 C13H14NO+ 1 200.107 -1.61
  209.1333 C16H17+ 1 209.1325 3.92
  226.1595 C16H20N+ 1 226.159 1.96
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  55.0543 545494.5 28
  67.0542 5717357 294
  77.0386 1323294.1 68
  79.0542 5557163.5 285
  80.0496 429859 22
  81.0699 11527899 593
  91.0542 10187040 524
  93.0699 3919774.5 201
  96.0808 466092.7 23
  98.0963 1227883 63
  103.0543 1342568.9 69
  105.0698 4887994 251
  107.0854 1871404 96
  108.081 867797.5 44
  116.0618 1527003.1 78
  117.0699 1952137 100
  119.0855 19420322 999
  120.081 1184933.8 60
  128.0625 724641.1 37
  129.0694 1672630.2 86
  130.0652 508477.8 26
  130.0775 969909.9 49
  131.0855 11884662 611
  133.1013 739902.8 38
  134.0966 3285107 168
  141.0702 546809.5 28
  142.0777 1900869.1 97
  143.0856 3598203.2 185
  145.101 5148690 264
  147.0806 911679.2 46
  148.0756 2274013 116
  153.0702 508333.8 26
  154.0775 937322.4 48
  155.0853 2943188.2 151
  157.1015 3832044 197
  165.0694 577267.4 29
  167.0856 1165472.5 59
  169.1011 7859712 404
  170.1089 766157.9 39
  172.1119 465996.6 23
  179.0855 1827755.9 94
  181.1012 2293871.2 117
  183.117 1169384.8 60
  196.1245 1197666.6 61
  200.1067 2059905 105
  209.1333 441171.8 22
  226.1595 895985.4 46
//