ACCESSION: MSBNK-LCSB-LU114903
RECORD_TITLE: Scopolamine; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1149
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5243
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5241
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Scopolamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.1471
CH$SMILES: CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
CH$LINK: CAS 51-34-3
CH$LINK: CHEBI 16794
CH$LINK: INCHIKEY STECJAGHUSJQJN-FWXGHANASA-N
CH$LINK: CHEMSPIDER 10194106

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.993 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 304.1543
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18464698.75
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 2.99.2

PK$SPLASH: splash10-000i-2900000000-f48755e7b086f740a86e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.18
  55.0543 C4H7+ 1 55.0542 0.45
  56.0495 C3H6N+ 1 56.0495 0.58
  57.0335 C3H5O+ 1 57.0335 -0.26
  58.0287 C2H4NO+ 1 58.0287 -0.05
  60.0444 C2H6NO+ 1 60.0444 0.32
  67.0542 C5H7+ 1 67.0542 -0.66
  68.0494 C4H6N+ 1 68.0495 -1.46
  70.0651 C4H8N+ 1 70.0651 -0.52
  72.0443 C3H6NO+ 1 72.0444 -0.57
  74.0599 C3H8NO+ 1 74.06 -1.23
  77.0386 C6H5+ 1 77.0386 0.4
  79.0542 C6H7+ 1 79.0542 -0.25
  80.0494 C5H6N+ 1 80.0495 -0.91
  81.0335 C5H5O+ 1 81.0335 0.17
  81.0699 C6H9+ 1 81.0699 -0.12
  82.0651 C5H8N+ 1 82.0651 -0.12
  83.0491 C5H7O+ 1 83.0491 -0.09
  84.0808 C5H10N+ 1 84.0808 0.18
  91.0542 C7H7+ 1 91.0542 -0.16
  93.0699 C7H9+ 1 93.0699 0.29
  94.0651 C6H8N+ 1 94.0651 -0.06
  95.0491 C6H7O+ 1 95.0491 -0.21
  95.073 C6H9N+ 1 95.073 0.37
  96.0444 C5H6NO+ 1 96.0444 -0.15
  96.0808 C6H10N+ 1 96.0808 0
  97.0522 C5H7NO+ 1 97.0522 0.28
  97.0648 C6H9O+ 1 97.0648 0.56
  98.06 C5H8NO+ 1 98.06 0.07
  103.0542 C8H7+ 1 103.0542 0.03
  107.0491 C7H7O+ 1 107.0491 -0.23
  108.0807 C7H10N+ 1 108.0808 -0.38
  109.0647 C7H9O+ 1 109.0648 -0.99
  109.0887 C7H11N+ 1 109.0886 1.2
  110.0601 C6H8NO+ 1 110.06 0.27
  110.0964 C7H12N+ 1 110.0964 0.05
  114.0549 C5H8NO2+ 1 114.055 -0.59
  115.0627 C5H9NO2+ 1 115.0628 -1.01
  120.0808 C8H10N+ 1 120.0808 0.51
  121.0648 C8H9O+ 1 121.0648 0.02
  123.0677 C7H9NO+ 1 123.0679 -1.27
  138.0913 C8H12NO+ 1 138.0913 -0.07
  139.0751 C8H11O2+ 1 139.0754 -1.88
  139.0994 C8H13NO+ 1 139.0992 2.03
  153.0909 C9H13O2+ 1 153.091 -0.42
  154.086 C8H12NO2+ 1 154.0863 -1.37
  156.1019 C8H14NO2+ 1 156.1019 0.16
  228.1384 C15H18NO+ 2 228.1383 0.42
  274.1438 C16H20NO3+ 1 274.1438 0.13
  304.1543 C17H22NO4+ 1 304.1543 -0.02
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.0386 12131.5 1
  55.0543 9098.5 1
  56.0495 14439.9 1
  57.0335 17198.4 2
  58.0287 10456.8 1
  60.0444 10066.8 1
  67.0542 59793.7 8
  68.0494 34922.1 4
  70.0651 155585.8 21
  72.0443 40155.3 5
  74.0599 98881 13
  77.0386 11775 1
  79.0542 576904.6 78
  80.0494 10667.5 1
  81.0335 151160.8 20
  81.0699 104170.8 14
  82.0651 302786.2 41
  83.0491 205986 27
  84.0808 236369.2 32
  91.0542 84792.7 11
  93.0699 132554.7 17
  94.0651 170373.1 23
  95.0491 37568.4 5
  95.073 45207.1 6
  96.0444 149104.2 20
  96.0808 129841.2 17
  97.0522 167443.8 22
  97.0648 50016.7 6
  98.06 1204972.4 163
  103.0542 1440537.9 195
  107.0491 86235.7 11
  108.0807 65616.2 8
  109.0647 10310.8 1
  109.0887 22235 3
  110.0601 211509.2 28
  110.0964 1324842.4 179
  114.0549 20080.5 2
  115.0627 17828.9 2
  120.0808 161622.8 21
  121.0648 2918697.5 395
  123.0677 15788.4 2
  138.0913 7374945.5 999
  139.0751 8102.4 1
  139.0994 22412.8 3
  153.0909 10517.2 1
  154.086 15347.1 2
  156.1019 2360612.2 319
  228.1384 14691.3 1
  274.1438 18779 2
  304.1543 661391.4 89
//