ACCESSION: MSBNK-Eawag-EQ333405
RECORD_TITLE: Atropine; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Otto J, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3334

CH$NAME: Atropine
CH$NAME: (1R,5S)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl tropate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.16779
CH$SMILES: CN1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
CH$LINK: CAS 51-55-8
CH$LINK: KEGG C01479
CH$LINK: PUBCHEM CID:174174
CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: CHEMSPIDER 151965
CH$LINK: COMPTOX DTXSID4020113

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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 35000
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 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 290.1752
MS$FOCUSED_ION: PRECURSOR_M/Z 290.1751
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE vendor picking in Proteowizard
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 1.9.6

PK$SPLASH: splash10-0006-9300000000-6a976c404c7b299bbdd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.07
  53.0023 C3HO+ 1 53.0022 1.68
  53.0387 C4H5+ 1 53.0386 2.7
  56.0495 C3H6N+ 1 56.0495 0.97
  57.0573 C3H7N+ 1 57.0573 0.69
  58.0652 C3H8N+ 1 58.0651 0.94
  65.0386 C5H5+ 1 65.0386 -0.1
  67.0542 C5H7+ 1 67.0542 0.05
  68.0495 C4H6N+ 1 68.0495 -0.23
  69.0699 C5H9+ 1 69.0699 0.19
  70.0651 C4H8N+ 1 70.0651 -0.22
  77.0386 C6H5+ 1 77.0386 -0.22
  78.0464 C6H6+ 1 78.0464 -0.53
  79.0542 C6H7+ 1 79.0542 0.04
  80.0494 C5H6N+ 1 80.0495 -0.44
  81.0335 C5H5O+ 1 81.0335 0.48
  81.0573 C5H7N+ 1 81.0573 0.24
  81.0698 C6H9+ 1 81.0699 -0.82
  82.0651 C5H8N+ 1 82.0651 -0.07
  83.073 C5H9N+ 1 83.073 0.11
  86.0601 C4H8NO+ 1 86.06 0.81
  91.0542 C7H7+ 1 91.0542 -0.07
  93.0699 C7H9+ 1 93.0699 -0.29
  94.065 C6H8N+ 1 94.0651 -0.91
  95.0491 C6H7O+ 1 95.0491 -0.22
  95.0729 C6H9N+ 1 95.073 -0.85
  95.0855 C7H11+ 1 95.0855 -0.39
  96.0808 C6H10N+ 1 96.0808 0.04
  97.0885 C6H11N+ 1 97.0886 -0.73
  98.0964 C6H12N+ 1 98.0964 -0.16
  103.0542 C8H7+ 1 103.0542 0.13
  105.0447 C6H5N2+ 1 105.0447 0.15
  107.0726 C7H9N+ 1 107.073 -2.9
  107.0855 C8H11+ 1 107.0855 -0.53
  108.0808 C7H10N+ 1 108.0808 0.04
  109.0886 C7H11N+ 1 109.0886 0.08
  110.0967 C7H12N+ 1 110.0964 2.85
  121.0648 C8H9O+ 1 121.0648 0.15
  122.0963 C8H12N+ 1 122.0964 -0.78
  124.1121 C8H14N+ 1 124.1121 0.03
  125.1198 C8H15N+ 1 125.1199 -0.57
  140.1069 C8H14NO+ 1 140.107 -0.72
  142.1227 C8H16NO+ 1 142.1226 0.63
  214.1585 C15H20N+ 1 214.159 -2.6
  290.1762 C17H24NO3+ 1 290.1751 3.89
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  51.0229 269660.2 1
  53.0023 212607 1
  53.0387 224645.7 1
  56.0495 230924.5 1
  57.0573 2154170 10
  58.0652 2406029.5 11
  65.0386 4993916 24
  67.0542 58088860 284
  68.0495 12032911 58
  69.0699 1399532.4 6
  70.0651 12441179 60
  77.0386 12645221 61
  78.0464 444121 2
  79.0542 8084551 39
  80.0494 1087176.6 5
  81.0335 1113674.6 5
  81.0573 1415108.4 6
  81.0698 463247.4 2
  82.0651 21392916 104
  83.073 11559661 56
  86.0601 482278.5 2
  91.0542 104066592 509
  93.0699 204084128 999
  94.065 3472467.8 16
  95.0491 35699016 174
  95.0729 6391493 31
  95.0855 15994899 78
  96.0808 12790368 62
  97.0885 920625.3 4
  98.0964 6237166.5 30
  103.0542 35057404 171
  105.0447 16477720 80
  107.0726 214406.4 1
  107.0855 364286.4 1
  108.0808 2480592.5 12
  109.0886 4209498 20
  110.0967 323321.8 1
  121.0648 11752604 57
  122.0963 1759273.6 8
  124.1121 120956376 592
  125.1198 1343966.6 6
  140.1069 5416506.5 26
  142.1227 18064114 88
  214.1585 331337.6 1
  290.1762 271706.5 1
//