ACCESSION: MSBNK-LCSB-LU114902
RECORD_TITLE: Scopolamine; LC-ESI-QFT; MS2; CE: 30; 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 5254
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5252
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 22001857.75
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$SPLASH: splash10-0k9i-0903000000-200e8ece19aef33d5ed7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0542 C5H7+ 1 67.0542 -0.78
  70.0652 C4H8N+ 1 70.0651 0.67
  74.0599 C3H8NO+ 1 74.06 -1.54
  79.0542 C6H7+ 1 79.0542 -0.73
  81.0335 C5H5O+ 1 81.0335 -0.21
  81.0699 C6H9+ 1 81.0699 -0.12
  82.0651 C5H8N+ 1 82.0651 -0.4
  83.0492 C5H7O+ 1 83.0491 0.46
  84.0808 C5H10N+ 1 84.0808 0
  91.0542 C7H7+ 1 91.0542 0.18
  93.0698 C7H9+ 1 93.0699 -1.02
  94.0652 C6H8N+ 1 94.0651 0.34
  96.0443 C5H6NO+ 1 96.0444 -0.55
  96.0806 C6H10N+ 1 96.0808 -1.51
  97.0522 C5H7NO+ 1 97.0522 0.12
  97.0649 C6H9O+ 1 97.0648 0.64
  98.0601 C5H8NO+ 1 98.06 0.22
  103.0542 C8H7+ 1 103.0542 -0.26
  107.0491 C7H7O+ 1 107.0491 0.05
  108.0808 C7H10N+ 1 108.0808 0.32
  109.0885 C7H11N+ 1 109.0886 -1.32
  110.0601 C6H8NO+ 1 110.06 0.89
  110.0965 C7H12N+ 1 110.0964 0.26
  120.0809 C8H10N+ 1 120.0808 0.89
  121.0648 C8H9O+ 1 121.0648 0.08
  138.0913 C8H12NO+ 1 138.0913 0.04
  139.0753 C8H11O2+ 1 139.0754 -0.12
  139.0991 C8H13NO+ 1 139.0992 -0.82
  154.0862 C8H12NO2+ 1 154.0863 -0.38
  156.1019 C8H14NO2+ 1 156.1019 0.16
  274.1446 C16H20NO3+ 1 274.1438 2.91
  286.1446 C17H20NO3+ 1 286.1438 2.88
  304.1543 C17H22NO4+ 1 304.1543 -0.02
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.0542 10658.5 1
  70.0652 21569.6 3
  74.0599 63383.3 10
  79.0542 82046.1 13
  81.0335 40058.4 6
  81.0699 21732.1 3
  82.0651 65730.9 10
  83.0492 61388 10
  84.0808 56693.7 9
  91.0542 13895.8 2
  93.0698 18038.9 2
  94.0652 38356.1 6
  96.0443 35845.4 5
  96.0806 23313 3
  97.0522 19279.4 3
  97.0649 20425.6 3
  98.0601 529786.9 87
  103.0542 146692.5 24
  107.0491 23868.7 3
  108.0808 12653.4 2
  109.0885 7597.4 1
  110.0601 47133 7
  110.0965 609917.5 101
  120.0809 62710.9 10
  121.0648 1817492.4 301
  138.0913 6021447 999
  139.0753 8239.9 1
  139.0991 8886.5 1
  154.0862 10876.4 1
  156.1019 4243475.5 704
  274.1446 23289.4 3
  286.1446 6491.9 1
  304.1543 4972375.5 824
//