ACCESSION: MSBNK-Eawag-EQ358309
RECORD_TITLE: Eseroline; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, 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 3583
CH$NAME: Eseroline
CH$NAME: 1,3a,8-Trimethyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol
CH$NAME: 3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H18N2O
CH$EXACT_MASS: 218.14191
CH$SMILES: CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C
CH$IUPAC: InChI=1S/C13H18N2O/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13/h4-5,8,12,16H,6-7H2,1-3H3
CH$LINK: CAS
469-22-7
CH$LINK: PUBCHEM
CID:1250
CH$LINK: INCHIKEY
HKGWQUVGHPDEBZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
1212
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 2.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9844
MS$FOCUSED_ION: PRECURSOR_M/Z 219.1492
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 1.9.6
PK$SPLASH: splash10-014l-9500000000-156190578f73811a478a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 1.05
52.0308 C4H4+ 1 52.0308 0.74
53.0022 C3HO+ 1 53.0022 0.73
53.0386 C4H5+ 1 53.0386 0.63
55.0178 C3H3O+ 1 55.0178 -0.02
55.0542 C4H7+ 1 55.0542 -0.48
63.0229 C5H3+ 1 63.0229 -0.58
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.18
67.0416 C4H5N+ 1 67.0417 -0.46
67.0542 C5H7+ 1 67.0542 0.05
68.0131 C3H2NO+ 1 68.0131 0.15
75.0228 C6H3+ 1 75.0229 -1.29
77.0386 C6H5+ 1 77.0386 -0.09
78.0338 C5H4N+ 1 78.0338 -0.58
78.0464 C6H6+ 1 78.0464 0.49
79.0542 C6H7+ 1 79.0542 0.17
80.0494 C5H6N+ 1 80.0495 -0.69
81.0335 C5H5O+ 1 81.0335 -0.39
81.0573 C5H7N+ 1 81.0573 0.24
89.0386 C7H5+ 1 89.0386 0.04
90.0465 C7H6+ 1 90.0464 1.43
91.0543 C7H7+ 1 91.0542 0.81
92.0494 C6H6N+ 1 92.0495 -0.93
93.0696 C7H9+ 1 93.0699 -3.3
95.0492 C6H7O+ 1 95.0491 0.51
96.0444 C5H6NO+ 1 96.0444 -0.11
97.0077 C8H+ 1 97.0073 4.26
102.0465 C8H6+ 1 102.0464 0.57
103.0542 C8H7+ 1 103.0542 -0.36
104.0495 C7H6N+ 1 104.0495 0.33
105.0448 C6H5N2+ 1 105.0447 1
105.0698 C8H9+ 1 105.0699 -0.35
106.065 C7H8N+ 1 106.0651 -0.71
115.0543 C9H7+ 1 115.0542 0.55
116.0494 C8H6N+ 1 116.0495 -1.08
116.0622 C9H8+ 1 116.0621 1.19
117.0573 C8H7N+ 1 117.0573 -0.01
118.0651 C8H8N+ 1 118.0651 -0.13
127.0542 C10H7+ 1 127.0542 -0.21
128.0494 C9H6N+ 1 128.0495 -0.82
128.0621 C10H8+ 1 128.0621 0.22
129.0699 C10H9+ 1 129.0699 0.41
130.0653 C9H8N+ 1 130.0651 1.72
131.0731 C9H9N+ 1 131.073 1.52
132.0443 C8H6NO+ 1 132.0444 -0.68
133.0522 C8H7NO+ 1 133.0522 0.11
134.0602 C8H8NO+ 1 134.06 1.42
141.0701 C11H9+ 1 141.0699 1.37
143.0728 C10H9N+ 1 143.073 -0.7
144.0445 C9H6NO+ 1 144.0444 1.04
145.0522 C9H7NO+ 1 145.0522 -0.04
145.0649 C10H9O+ 1 145.0648 0.89
146.0601 C9H8NO+ 1 146.06 0.2
155.0603 C10H7N2+ 1 155.0604 -0.55
160.0756 C10H10NO+ 1 160.0757 -0.44
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
50.0151 4180.4 182
51.023 14352.9 627
52.0308 548.5 23
53.0022 3926.8 171
53.0386 6453.2 282
55.0178 1293.4 56
55.0542 1249.8 54
63.0229 2743.2 119
65.0386 18025.1 787
66.0464 1203 52
67.0416 525.7 22
67.0542 430.7 18
68.0131 1222.9 53
75.0228 1611.8 70
77.0386 5309.7 232
78.0338 560.8 24
78.0464 3719.8 162
79.0542 4418.8 193
80.0494 685.4 29
81.0335 614.4 26
81.0573 396.5 17
89.0386 7638.7 333
90.0465 2715.9 118
91.0543 22856.2 999
92.0494 331.5 14
93.0696 307.6 13
95.0492 13707 599
96.0444 1337.9 58
97.0077 3040.6 132
102.0465 2520.5 110
103.0542 3837.4 167
104.0495 2275 99
105.0448 8830.4 385
105.0698 1838.2 80
106.065 342.8 14
115.0543 11662.3 509
116.0494 674.9 29
116.0622 560.1 24
117.0573 12671 553
118.0651 5491.7 240
127.0542 552.7 24
128.0494 1200.2 52
128.0621 5919.1 258
129.0699 657.7 28
130.0653 1433.5 62
131.0731 358.5 15
132.0443 401.9 17
133.0522 411.2 17
134.0602 372.6 16
141.0701 346.6 15
143.0728 381.8 16
144.0445 396.5 17
145.0522 413.8 18
145.0649 498.9 21
146.0601 5847.5 255
155.0603 1244.2 54
160.0756 548.6 23
//
