ACCESSION: MSBNK-Eawag-EQ330704
RECORD_TITLE: Dropropizine; LC-ESI-QFT; MS2; CE: 60; 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 3307
CH$NAME: Dropropizine
CH$NAME: 3-(4-phenylpiperazin-1-yl)propane-1,2-diol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H20N2O2
CH$EXACT_MASS: 236.15248
CH$SMILES: C1CN(CCN1CC(CO)O)C2=CC=CC=C2
CH$IUPAC: InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
CH$LINK: CAS
17692-31-8
CH$LINK: KEGG
D07393
CH$LINK: PUBCHEM
CID:3169
CH$LINK: INCHIKEY
PTVWPYVOOKLBCG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3057
CH$LINK: COMPTOX
DTXSID0045624
AC$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 60 (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$CHROMATOGRAPHY: RETENTION_TIME 2.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 237.1598
MS$FOCUSED_ION: PRECURSOR_M/Z 237.1598
MS$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$SPLASH: splash10-00e9-2900000000-5be310fc5f21b3bc11c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0495 C3H6N+ 1 56.0495 0.79
57.0335 C3H5O+ 1 57.0335 0.33
57.0573 C3H7N+ 1 57.0573 -0.71
58.0652 C3H8N+ 1 58.0651 0.42
68.0495 C4H6N+ 1 68.0495 0.06
70.0651 C4H8N+ 1 70.0651 -0.51
71.0492 C4H7O+ 1 71.0491 0.83
72.0807 C4H10N+ 1 72.0808 -0.36
74.06 C3H8NO+ 1 74.06 -0.54
75.0441 C3H7O2+ 1 75.0441 0.05
77.0383 C6H5+ 1 77.0386 -3.85
79.0542 C6H7+ 1 79.0542 0.04
80.0494 C5H6N+ 1 80.0495 -0.32
82.0651 C5H8N+ 1 82.0651 -0.31
84.0807 C5H10N+ 1 84.0808 -0.31
88.0757 C4H10NO+ 1 88.0757 -0.12
91.0542 C7H7+ 1 91.0542 -0.84
92.0494 C6H6N+ 1 92.0495 -1.36
93.0572 C6H7N+ 1 93.0573 -0.97
93.0698 C7H9+ 1 93.0699 -1.04
94.0651 C6H8N+ 1 94.0651 -0.17
95.0491 C6H7O+ 1 95.0491 -0.33
96.0807 C6H10N+ 1 96.0808 -0.37
100.0757 C5H10NO+ 1 100.0757 -0.1
103.0542 C8H7+ 1 103.0542 -0.26
104.0495 C7H6N+ 1 104.0495 -0.15
105.0447 C6H5N2+ 1 105.0447 -0.14
105.07 C8H9+ 1 105.0699 0.79
106.0651 C7H8N+ 1 106.0651 -0.05
114.0913 C6H12NO+ 1 114.0913 -0.27
116.0494 C8H6N+ 1 116.0495 -0.48
116.0618 C9H8+ 1 116.0621 -2
117.0572 C8H7N+ 1 117.0573 -0.43
118.0651 C8H8N+ 1 118.0651 -0.47
118.0862 C5H12NO2+ 1 118.0863 -0.64
119.0728 C8H9N+ 1 119.073 -1.6
120.0807 C8H10N+ 1 120.0808 -0.46
130.0653 C9H8N+ 1 130.0651 1.42
130.0863 C6H12NO2+ 1 130.0863 0.11
131.0729 C9H9N+ 1 131.073 -0.23
132.0807 C9H10N+ 1 132.0808 -0.19
134.0964 C9H12N+ 1 134.0964 -0.57
144.0808 C10H10N+ 1 144.0808 0.52
145.0759 C9H9N2+ 1 145.076 -0.58
146.0964 C10H12N+ 1 146.0964 -0.31
147.0919 C9H11N2+ 1 147.0917 1.4
148.1116 C10H14N+ 1 148.1121 -3.28
158.0965 C11H12N+ 1 158.0964 0.22
159.0916 C10H11N2+ 1 159.0917 -0.22
160.0995 C10H12N2+ 1 160.0995 -0.19
161.1073 C10H13N2+ 1 161.1073 0.16
162.115 C10H14N2+ 1 162.1151 -1.17
163.1229 C10H15N2+ 1 163.123 -0.28
173.1073 C11H13N2+ 1 173.1073 -0.26
174.115 C11H14N2+ 1 174.1151 -0.57
175.123 C11H15N2+ 1 175.123 0.09
186.1151 C12H14N2+ 1 186.1151 -0.48
187.1228 C12H15N2+ 1 187.123 -1.1
188.131 C12H16N2+ 1 188.1308 1.01
189.1386 C12H17N2+ 1 189.1386 -0.34
190.11 C11H14N2O+ 1 190.1101 -0.23
201.1386 C13H17N2+ 1 201.1386 -0.22
219.1492 C13H19N2O+ 1 219.1492 0.14
235.144 C13H19N2O2+ 1 235.1441 -0.32
237.1597 C13H21N2O2+ 1 237.1598 -0.23
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
56.0495 3423071.5 46
57.0335 966564.9 13
57.0573 142346.1 1
58.0652 2131468.5 29
68.0495 583235.7 8
70.0651 40203860 551
71.0492 142851 1
72.0807 1803111.8 24
74.06 3866692.2 53
75.0441 538075.6 7
77.0383 1362381 18
79.0542 302075.5 4
80.0494 797329.4 10
82.0651 2376118 32
84.0807 18011486 247
88.0757 1093765.6 15
91.0542 1198920.4 16
92.0494 565853.6 7
93.0572 731188.3 10
93.0698 980802.8 13
94.0651 919365.6 12
95.0491 1224869.8 16
96.0807 1268607.4 17
100.0757 10396678 142
103.0542 2548890 34
104.0495 16414497 225
105.0447 248963.1 3
105.07 150487.6 2
106.0651 3224975.5 44
114.0913 1938124.2 26
116.0494 116050.1 1
116.0618 118893.5 1
117.0572 866828.4 11
118.0651 11117857 152
118.0862 36223364 497
119.0728 1285216.4 17
120.0807 72797248 999
130.0653 485461.6 6
130.0863 894803.5 12
131.0729 1034281.9 14
132.0807 44207444 606
134.0964 1445934.5 19
144.0808 2786400.2 38
145.0759 1644611.8 22
146.0964 2688722.8 36
147.0919 519921.2 7
148.1116 166811.9 2
158.0965 212803.6 2
159.0916 6010623 82
160.0995 54719316 750
161.1073 1559428 21
162.115 1728186.9 23
163.1229 3997873.8 54
173.1073 1636159.8 22
174.115 2508416.2 34
175.123 11728174 160
186.1151 1587938.6 21
187.1228 209808.8 2
188.131 1247870.4 17
189.1386 4466031.5 61
190.11 538319 7
201.1386 2368659.5 32
219.1492 2453396 33
235.144 2607882.5 35
237.1597 26470294 363
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